(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C30H44O6 — CID 89242401

IUPAC(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CC(C)C[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCCCC3)C[C@@H]3OC3C(O)C1)O2
InChIInChI=1S/C30H44O6/c1-20-16-21(2)18-26(32)30-28(36-30)19-27(25(31)15-14-22-8-4-3-5-9-22)35-29(33)13-7-11-23-10-6-12-24(17-20)34-23/h6-7,10,13-15,20,22-28,30-32H,2-5,8-9,11-12,16-19H2,1H3/b13-7+,15-14+/t20?,23?,24-,25?,26?,27?,28-,30?/m0/s1
InChIKeyRGPSWEFSOAIUAD-QIBYQPINSA-N
MW500.68 g/mol
LogP4.95
Rot. Bonds3

About (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89242401) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89242401
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CC(C)C[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCCCC3)C[C@@H]3OC3C(O)C1)O2
InChIInChI=1S/C30H44O6/c1-20-16-21(2)18-26(32)30-28(36-30)19-27(25(31)15-14-22-8-4-3-5-9-22)35-29(33)13-7-11-23-10-6-12-24(17-20)34-23/h6-7,10,13-15,20,22-28,30-32H,2-5,8-9,11-12,16-19H2,1H3/b13-7+,15-14+/t20?,23?,24-,25?,26?,27?,28-,30?/m0/s1
InChIKeyRGPSWEFSOAIUAD-QIBYQPINSA-N
XLogP4.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-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,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89242401) is (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CC(C)C[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCCCC3)C[C@@H]3OC3C(O)C1)O2.
What is the InChIKey of (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is RGPSWEFSOAIUAD-QIBYQPINSA-N. The full InChI is InChI=1S/C30H44O6/c1-20-16-21(2)18-26(32)30-28(36-30)19-27(25(31)15-14-22-8-4-3-5-9-22)35-29(33)13-7-11-23-10-6-12-24(17-20)34-23/h6-7,10,13-15,20,22-28,30-32H,2-5,8-9,11-12,16-19H2,1H3/b13-7+,15-14+/t20?,23?,24-,25?,26?,27?,28-,30?/m0/s1.
What are the key properties of (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 500.68 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89242401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).