(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol

C23H34O4 — CID 169439786

IUPAC(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
SMILESCC1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)OCCO1
InChIInChI=1S/C23H34O4/c1-20-8-6-15(24)12-14(20)4-5-16-17(20)7-9-21(2)18(16)13-19-23(21,27-19)22(3)25-10-11-26-22/h4,15-19,24H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,20-,21-,23+/m0/s1
InChIKeyHIVIGUZFNGLJHE-NNGVQEDHSA-N
MW374.52 g/mol
LogP3.82
Rot. Bonds1

About (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol

(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol (PubChem CID 169439786) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol.

Molecular Properties

Compound Name(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
PubChem CID169439786
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
SMILESCC1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)OCCO1
InChIInChI=1S/C23H34O4/c1-20-8-6-15(24)12-14(20)4-5-16-17(20)7-9-21(2)18(16)13-19-23(21,27-19)22(3)25-10-11-26-22/h4,15-19,24H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,20-,21-,23+/m0/s1
InChIKeyHIVIGUZFNGLJHE-NNGVQEDHSA-N
XLogP3.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol 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-[(1R,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7232598
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(5'R,6R,7S,8S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol
CID 10025732
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol?
The IUPAC name of (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol (CID 169439786) is (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol.
What is the SMILES notation for (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol?
The canonical SMILES for (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol is CC1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)OCCO1.
What is the InChIKey of (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol?
The InChIKey is HIVIGUZFNGLJHE-NNGVQEDHSA-N. The full InChI is InChI=1S/C23H34O4/c1-20-8-6-15(24)12-14(20)4-5-16-17(20)7-9-21(2)18(16)13-19-23(21,27-19)22(3)25-10-11-26-22/h4,15-19,24H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,20-,21-,23+/m0/s1.
What are the key properties of (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol?
(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol has a molecular weight of 374.52 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol is sourced from PubChem (CID 169439786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).