methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

C27H30O8 — CID 164574439

IUPACmethyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)CC1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIInChI=1S/C27H30O8/c1-12-14(13-7-9-33-23(13)30)10-15-19(12)27(4)16(11-18(29)32-5)26(3)17(28)6-8-25(2)21(26)20(22(27)34-15)35-24(25)31/h6-8,14-16,20-22H,9-11H2,1-5H3/t14-,15-,16?,20-,21+,22-,25-,26+,27-/m1/s1
InChIKeyCQCUQXJULGROED-ZSHNHELTSA-N
MW482.53 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (PubChem CID 164574439) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
PubChem CID164574439
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Namemethyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)CC1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIInChI=1S/C27H30O8/c1-12-14(13-7-9-33-23(13)30)10-15-19(12)27(4)16(11-18(29)32-5)26(3)17(28)6-8-25(2)21(26)20(22(27)34-15)35-24(25)31/h6-8,14-16,20-22H,9-11H2,1-5H3/t14-,15-,16?,20-,21+,22-,25-,26+,27-/m1/s1
InChIKeyCQCUQXJULGROED-ZSHNHELTSA-N
XLogP2.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate 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 methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (CID 164574439) is methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is COC(=O)CC1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23.
What is the InChIKey of methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The InChIKey is CQCUQXJULGROED-ZSHNHELTSA-N. The full InChI is InChI=1S/C27H30O8/c1-12-14(13-7-9-33-23(13)30)10-15-19(12)27(4)16(11-18(29)32-5)26(3)17(28)6-8-25(2)21(26)20(22(27)34-15)35-24(25)31/h6-8,14-16,20-22H,9-11H2,1-5H3/t14-,15-,16?,20-,21+,22-,25-,26+,27-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate has a molecular weight of 482.53 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is sourced from PubChem (CID 164574439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).