(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid

C30H33ClO6 — CID 163066551

IUPAC(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC=C1C(=O)C(Cl)=C2C[C@H]3C[C@@](C)(C(=O)OC4=C5C[C@@H]6C[C@](C)(C(=O)O)C[C@@H]6[C@@]5(C)C(=C)C4=O)C[C@H]3[C@]12C
InChIInChI=1S/C30H33ClO6/c1-13-22(32)21(31)17-7-15-10-28(4,12-20(15)29(13,17)5)26(36)37-24-18-8-16-9-27(3,25(34)35)11-19(16)30(18,6)14(2)23(24)33/h15-16,19-20H,1-2,7-12H2,3-6H3,(H,34,35)/t15-,16+,19-,20+,27-,28+,29+,30-/m0/s1
InChIKeyUTPAWELXXKUSFE-ULHXPQGKSA-N
MW525.04 g/mol
LogP5.52
Rot. Bonds3

About (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid

(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid (PubChem CID 163066551) has the molecular formula C30H33ClO6 and a molecular weight of 525.04 g/mol. Its IUPAC name is (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
PubChem CID163066551
Molecular FormulaC30H33ClO6
Molecular Weight525.04 g/mol
Exact Mass524.20
IUPAC Name(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC=C1C(=O)C(Cl)=C2C[C@H]3C[C@@](C)(C(=O)OC4=C5C[C@@H]6C[C@](C)(C(=O)O)C[C@@H]6[C@@]5(C)C(=C)C4=O)C[C@H]3[C@]12C
InChIInChI=1S/C30H33ClO6/c1-13-22(32)21(31)17-7-15-10-28(4,12-20(15)29(13,17)5)26(36)37-24-18-8-16-9-27(3,25(34)35)11-19(16)30(18,6)14(2)23(24)33/h15-16,19-20H,1-2,7-12H2,3-6H3,(H,34,35)/t15-,16+,19-,20+,27-,28+,29+,30-/m0/s1
InChIKeyUTPAWELXXKUSFE-ULHXPQGKSA-N
XLogP5.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The IUPAC name of (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid (CID 163066551) is (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid.
What is the SMILES notation for (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The canonical SMILES for (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid is C=C1C(=O)C(Cl)=C2C[C@H]3C[C@@](C)(C(=O)OC4=C5C[C@@H]6C[C@](C)(C(=O)O)C[C@@H]6[C@@]5(C)C(=C)C4=O)C[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The InChIKey is UTPAWELXXKUSFE-ULHXPQGKSA-N. The full InChI is InChI=1S/C30H33ClO6/c1-13-22(32)21(31)17-7-15-10-28(4,12-20(15)29(13,17)5)26(36)37-24-18-8-16-9-27(3,25(34)35)11-19(16)30(18,6)14(2)23(24)33/h15-16,19-20H,1-2,7-12H2,3-6H3,(H,34,35)/t15-,16+,19-,20+,27-,28+,29+,30-/m0/s1.
What are the key properties of (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid has a molecular weight of 525.04 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid is sourced from PubChem (CID 163066551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).