(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)

C131H159ClI4O21 — CID 158812769

IUPAC(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC1(C)C(=O)OC1=O.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H]2C(=O)OC(=O)[C@@H]12.COC(=O)C(C)(C)C(=O)Cl.COC(=O)C(C)(C)C(=O)c1ccc(-c2ccccc2)cc1.II.II.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C20H20O3.C18H18O3.C17H16O3.2C12H10.C8H10O3.C6H9ClO3.C5H6O3.6C2H6.CH4.2I2/c2*1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-18(2,17(20)21-3)16(19)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-17(2,16(19)20)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-2-3-5-6(4)8(10)11-7(5)9;1-6(2,4(7)8)5(9)10-3;1-5(2)3(6)8-4(5)7;6*1-2;;2*1-2/h2*2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);4-12H,1-3H3;3-11H,1-2H3,(H,19,20);2*1-10H;4-6H,2-3H2,1H3;1-3H3;1-2H3;6*1-2H3;1H4;;/t2*13?,17-,18?;;;;;4?,5-,6+;;;;;;;;;;;/m10....1.........../s1
InChIKeyIUWWGWMLWZYZFO-XEKDYNNISA-N
MW2612.76 g/mol
LogP34.77
Rot. Bonds20

About (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)

(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) (PubChem CID 158812769) has the molecular formula C131H159ClI4O21 and a molecular weight of 2612.76 g/mol. Its IUPAC name is (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine).

Molecular Properties

Compound Name(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)
PubChem CID158812769
Molecular FormulaC131H159ClI4O21
Molecular Weight2612.76 g/mol
Exact Mass2610.72
IUPAC Name(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC1(C)C(=O)OC1=O.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H]2C(=O)OC(=O)[C@@H]12.COC(=O)C(C)(C)C(=O)Cl.COC(=O)C(C)(C)C(=O)c1ccc(-c2ccccc2)cc1.II.II.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C20H20O3.C18H18O3.C17H16O3.2C12H10.C8H10O3.C6H9ClO3.C5H6O3.6C2H6.CH4.2I2/c2*1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-18(2,17(20)21-3)16(19)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-17(2,16(19)20)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-2-3-5-6(4)8(10)11-7(5)9;1-6(2,4(7)8)5(9)10-3;1-5(2)3(6)8-4(5)7;6*1-2;;2*1-2/h2*2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);4-12H,1-3H3;3-11H,1-2H3,(H,19,20);2*1-10H;4-6H,2-3H2,1H3;1-3H3;1-2H3;6*1-2H3;1H4;;/t2*13?,17-,18?;;;;;4?,5-,6+;;;;;;;;;;;/m10....1.........../s1
InChIKeyIUWWGWMLWZYZFO-XEKDYNNISA-N
XLogP34.77
TPSA336.59 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002612.76
LogP ≤ 534.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)?
The IUPAC name of (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) (CID 158812769) is (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine).
What is the SMILES notation for (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)?
The canonical SMILES for (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) is C.CC.CC.CC.CC.CC.CC.CC(C)(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC1(C)C(=O)OC1=O.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.CC1CC[C@H]2C(=O)OC(=O)[C@@H]12.COC(=O)C(C)(C)C(=O)Cl.COC(=O)C(C)(C)C(=O)c1ccc(-c2ccccc2)cc1.II.II.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)?
The InChIKey is IUWWGWMLWZYZFO-XEKDYNNISA-N. The full InChI is InChI=1S/2C20H20O3.C18H18O3.C17H16O3.2C12H10.C8H10O3.C6H9ClO3.C5H6O3.6C2H6.CH4.2I2/c2*1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-18(2,17(20)21-3)16(19)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-17(2,16(19)20)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-2-3-5-6(4)8(10)11-7(5)9;1-6(2,4(7)8)5(9)10-3;1-5(2)3(6)8-4(5)7;6*1-2;;2*1-2/h2*2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);4-12H,1-3H3;3-11H,1-2H3,(H,19,20);2*1-10H;4-6H,2-3H2,1H3;1-3H3;1-2H3;6*1-2H3;1H4;;/t2*13?,17-,18?;;;;;4?,5-,6+;;;;;;;;;;;/m10....1.........../s1.
What are the key properties of (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine)?
(3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) has a molecular weight of 2612.76 g/mol, XLogP of 34.77, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione;bis(1,1'-biphenyl);3,3-dimethyloxetane-2,4-dione;2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoic acid;ethane;methane;methyl 3-chloro-2,2-dimethyl-3-oxopropanoate;methyl 2,2-dimethyl-3-oxo-3-(4-phenylphenyl)propanoate;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;(5S)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid;bis(molecular iodine) is sourced from PubChem (CID 158812769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).