(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one

C31H42O7 — CID 134147492

IUPAC(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=C[C@@H]3OC(C)(C)O[C@@]34[C@@H]3C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]3CC[C@]24C)C1
InChIInChI=1S/C31H42O7/c1-16-13-22(36-26(34)17(16)2)18(3)20-15-25-31(38-27(4,5)37-25)21-14-24(33)30(35)11-8-9-23(32)29(30,7)19(21)10-12-28(20,31)6/h8-9,15,18-19,21-22,24-25,33,35H,10-14H2,1-7H3/t18-,19-,21+,22+,24+,25-,28+,29-,30-,31-/m0/s1
InChIKeyJRECPKKDQQHCDI-JNZVNTIESA-N
MW526.67 g/mol
LogP4.17
Rot. Bonds2

About (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one

(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one (PubChem CID 134147492) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one.

Molecular Properties

Compound Name(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one
PubChem CID134147492
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=C[C@@H]3OC(C)(C)O[C@@]34[C@@H]3C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]3CC[C@]24C)C1
InChIInChI=1S/C31H42O7/c1-16-13-22(36-26(34)17(16)2)18(3)20-15-25-31(38-27(4,5)37-25)21-14-24(33)30(35)11-8-9-23(32)29(30,7)19(21)10-12-28(20,31)6/h8-9,15,18-19,21-22,24-25,33,35H,10-14H2,1-7H3/t18-,19-,21+,22+,24+,25-,28+,29-,30-,31-/m0/s1
InChIKeyJRECPKKDQQHCDI-JNZVNTIESA-N
XLogP4.17
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one 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 (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one?
The IUPAC name of (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one (CID 134147492) is (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one.
What is the SMILES notation for (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one?
The canonical SMILES for (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=C[C@@H]3OC(C)(C)O[C@@]34[C@@H]3C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]3CC[C@]24C)C1.
What is the InChIKey of (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one?
The InChIKey is JRECPKKDQQHCDI-JNZVNTIESA-N. The full InChI is InChI=1S/C31H42O7/c1-16-13-22(36-26(34)17(16)2)18(3)20-15-25-31(38-27(4,5)37-25)21-14-24(33)30(35)11-8-9-23(32)29(30,7)19(21)10-12-28(20,31)6/h8-9,15,18-19,21-22,24-25,33,35H,10-14H2,1-7H3/t18-,19-,21+,22+,24+,25-,28+,29-,30-,31-/m0/s1.
What are the key properties of (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one?
(1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one has a molecular weight of 526.67 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,12S,13R,18R,19R)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18,19-dihydroxy-4,4,9,13-tetramethyl-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icosa-7,15-dien-14-one is sourced from PubChem (CID 134147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).