(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

C24H36O5 — CID 11873411

IUPAC(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
SMILESCOC(OC)=C(CO)[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/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16+,17-,18+,20+,22-,23-,24+/m0/s1
InChIKeyUGMWRFLQZPETPD-SGECMWPBSA-N
MW404.55 g/mol
LogP3.55
Rot. Bonds4

About (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

(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 (PubChem CID 11873411) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11873411
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(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
SMILESCOC(OC)=C(CO)[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/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16+,17-,18+,20+,22-,23-,24+/m0/s1
InChIKeyUGMWRFLQZPETPD-SGECMWPBSA-N
XLogP3.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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
[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
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
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
(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
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(OC)=C(CO)[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 (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?
The InChIKey is UGMWRFLQZPETPD-SGECMWPBSA-N. The full InChI is InChI=1S/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16+,17-,18+,20+,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11873411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).