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

C23H34O4 — CID 11908481

IUPAC1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3/t15-,16-,17+,18-,20-,21+,22-,23-/m1/s1
InChIKeyDLURJPMDGSFIIF-PZAOOUTNSA-N
MW374.52 g/mol
LogP3.66
Rot. Bonds4

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

1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one (PubChem CID 11908481) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
PubChem CID11908481
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3/t15-,16-,17+,18-,20-,21+,22-,23-/m1/s1
InChIKeyDLURJPMDGSFIIF-PZAOOUTNSA-N
XLogP3.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.66
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 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

[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
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
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
(1R,2R,4R,6R,7S,10S,11R,14S)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 11873411
3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal
CID 51398274
[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 23264008
ethyl N-[1-[(1R,2S,4R,6R,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]ethylideneamino]carbamate
CID 88744342
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
(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
2-bromo-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23253654

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one (CID 11908481) is 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one is COCCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one?
The InChIKey is DLURJPMDGSFIIF-PZAOOUTNSA-N. The full InChI is InChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3/t15-,16-,17+,18-,20-,21+,22-,23-/m1/s1.
What are the key properties of 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one?
1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one has a molecular weight of 374.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 11908481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).