(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one

C31H30O3 — CID 177384839

IUPAC(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one
SMILESCOc1ccc(/C=C/C[C@@]23CCCOC(=O)[C@@]24c2ccccc2-c2ccccc2[C@H]4[C@@H]3C)cc1
InChIInChI=1S/C31H30O3/c1-21-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)31(28)29(32)34-20-8-19-30(21,31)18-7-9-22-14-16-23(33-2)17-15-22/h3-7,9-17,21,28H,8,18-20H2,1-2H3/b9-7+/t21-,28+,30-,31-/m0/s1
InChIKeyFSXXXKOMJPFHDZ-YSTNPCFWSA-N
MW450.58 g/mol
LogP6.77
Rot. Bonds4

About (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one

(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one (PubChem CID 177384839) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one.

Molecular Properties

Compound Name(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one
PubChem CID177384839
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one
SMILESCOc1ccc(/C=C/C[C@@]23CCCOC(=O)[C@@]24c2ccccc2-c2ccccc2[C@H]4[C@@H]3C)cc1
InChIInChI=1S/C31H30O3/c1-21-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)31(28)29(32)34-20-8-19-30(21,31)18-7-9-22-14-16-23(33-2)17-15-22/h3-7,9-17,21,28H,8,18-20H2,1-2H3/b9-7+/t21-,28+,30-,31-/m0/s1
InChIKeyFSXXXKOMJPFHDZ-YSTNPCFWSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-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,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one?
The IUPAC name of (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one (CID 177384839) is (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one.
What is the SMILES notation for (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one?
The canonical SMILES for (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one is COc1ccc(/C=C/C[C@@]23CCCOC(=O)[C@@]24c2ccccc2-c2ccccc2[C@H]4[C@@H]3C)cc1.
What is the InChIKey of (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one?
The InChIKey is FSXXXKOMJPFHDZ-YSTNPCFWSA-N. The full InChI is InChI=1S/C31H30O3/c1-21-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)31(28)29(32)34-20-8-19-30(21,31)18-7-9-22-14-16-23(33-2)17-15-22/h3-7,9-17,21,28H,8,18-20H2,1-2H3/b9-7+/t21-,28+,30-,31-/m0/s1.
What are the key properties of (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one?
(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one has a molecular weight of 450.58 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one is sourced from PubChem (CID 177384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).