9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

C31H44O7 — CID 14104195

IUPAC9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
SMILESCOC(C)(C)C1CC(=O)C(C)(O)C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)O1
InChIInChI=1S/C31H44O7/c1-26(2)16-10-11-20-28(5)14-19-24(31(8,36)21(33)13-23(38-19)27(3,4)37-9)29(28,6)15-22(34)30(20,7)17(16)12-18(32)25(26)35/h10,12,17,19-20,23-24,32,36H,11,13-15H2,1-9H3
InChIKeyKGYOQUPPUIDIOS-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.51
Rot. Bonds2

About 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione (PubChem CID 14104195) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione.

Molecular Properties

Compound Name9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
PubChem CID14104195
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
SMILESCOC(C)(C)C1CC(=O)C(C)(O)C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)O1
InChIInChI=1S/C31H44O7/c1-26(2)16-10-11-20-28(5)14-19-24(31(8,36)21(33)13-23(38-19)27(3,4)37-9)29(28,6)15-22(34)30(20,7)17(16)12-18(32)25(26)35/h10,12,17,19-20,23-24,32,36H,11,13-15H2,1-9H3
InChIKeyKGYOQUPPUIDIOS-UHFFFAOYSA-N
XLogP4.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione 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 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The IUPAC name of 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione (CID 14104195) is 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione.
What is the SMILES notation for 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The canonical SMILES for 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione is COC(C)(C)C1CC(=O)C(C)(O)C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)O1.
What is the InChIKey of 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The InChIKey is KGYOQUPPUIDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O7/c1-26(2)16-10-11-20-28(5)14-19-24(31(8,36)21(33)13-23(38-19)27(3,4)37-9)29(28,6)15-22(34)30(20,7)17(16)12-18(32)25(26)35/h10,12,17,19-20,23-24,32,36H,11,13-15H2,1-9H3.
What are the key properties of 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione has a molecular weight of 528.69 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-dihydroxy-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione is sourced from PubChem (CID 14104195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).