(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one

C20H24O5 — CID 52945797

IUPAC(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
SMILESCC(C)[C@]12O[C@H]1C=C1[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O
InChIInChI=1S/C20H24O5/c1-9(2)19-15(24-19)7-13-18(3)5-4-10-11(8-23-16(10)21)12(18)6-14-20(13,25-14)17(19)22/h7,9,12,14-15,17,22H,4-6,8H2,1-3H3/t12-,14-,15-,17-,18-,19-,20+/m0/s1
InChIKeyCPHCTJCPWHEHJK-SMHFMRFSSA-N
MW344.41 g/mol
LogP1.89
Rot. Bonds1

About (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one

(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one (PubChem CID 52945797) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one.

Molecular Properties

Compound Name(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
PubChem CID52945797
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
SMILESCC(C)[C@]12O[C@H]1C=C1[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O
InChIInChI=1S/C20H24O5/c1-9(2)19-15(24-19)7-13-18(3)5-4-10-11(8-23-16(10)21)12(18)6-14-20(13,25-14)17(19)22/h7,9,12,14-15,17,22H,4-6,8H2,1-3H3/t12-,14-,15-,17-,18-,19-,20+/m0/s1
InChIKeyCPHCTJCPWHEHJK-SMHFMRFSSA-N
XLogP1.89
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
CID 85289916
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 144758203
(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 134182873
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
CID 129034488
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4S,5S,7S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 145450020

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one?
The IUPAC name of (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one (CID 52945797) is (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one.
What is the SMILES notation for (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one?
The canonical SMILES for (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one is CC(C)[C@]12O[C@H]1C=C1[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O.
What is the InChIKey of (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one?
The InChIKey is CPHCTJCPWHEHJK-SMHFMRFSSA-N. The full InChI is InChI=1S/C20H24O5/c1-9(2)19-15(24-19)7-13-18(3)5-4-10-11(8-23-16(10)21)12(18)6-14-20(13,25-14)17(19)22/h7,9,12,14-15,17,22H,4-6,8H2,1-3H3/t12-,14-,15-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one?
(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one has a molecular weight of 344.41 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one is sourced from PubChem (CID 52945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).