(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

C21H30O3 — CID 70148153

IUPAC(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESCOCC1(O)CC2C[C@@]23[C@@H]2CCC4=CC(=O)CC[C@@H]4[C@H]2CC[C@]13C
InChIInChI=1S/C21H30O3/c1-19-8-7-17-16-5-4-15(22)9-13(16)3-6-18(17)21(19)11-14(21)10-20(19,23)12-24-2/h9,14,16-18,23H,3-8,10-12H2,1-2H3/t14?,16-,17+,18+,19+,20?,21-/m0/s1
InChIKeyGASJTVXFHUOCCX-MMSLHMKHSA-N
MW330.47 g/mol
LogP3.51
Rot. Bonds2

About (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (PubChem CID 70148153) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
PubChem CID70148153
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESCOCC1(O)CC2C[C@@]23[C@@H]2CCC4=CC(=O)CC[C@@H]4[C@H]2CC[C@]13C
InChIInChI=1S/C21H30O3/c1-19-8-7-17-16-5-4-15(22)9-13(16)3-6-18(17)21(19)11-14(21)10-20(19,23)12-24-2/h9,14,16-18,23H,3-8,10-12H2,1-2H3/t14?,16-,17+,18+,19+,20?,21-/m0/s1
InChIKeyGASJTVXFHUOCCX-MMSLHMKHSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(1R,7R,10R,11R)-18-hydroxy-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 90850507
(2R,10R,11R,14S,15S)-15-(2-hydroxyacetyl)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,16-dien-7-one
CID 24940311
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389132
(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389135
(4aR,4bS,7S,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 14650832
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(1R,7R,10R,11R)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 70147149

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The IUPAC name of (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (CID 70148153) is (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.
What is the SMILES notation for (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The canonical SMILES for (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is COCC1(O)CC2C[C@@]23[C@@H]2CCC4=CC(=O)CC[C@@H]4[C@H]2CC[C@]13C.
What is the InChIKey of (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The InChIKey is GASJTVXFHUOCCX-MMSLHMKHSA-N. The full InChI is InChI=1S/C21H30O3/c1-19-8-7-17-16-5-4-15(22)9-13(16)3-6-18(17)21(19)11-14(21)10-20(19,23)12-24-2/h9,14,16-18,23H,3-8,10-12H2,1-2H3/t14?,16-,17+,18+,19+,20?,21-/m0/s1.
What are the key properties of (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
(1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one has a molecular weight of 330.47 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,11R)-6-hydroxy-6-(methoxymethyl)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is sourced from PubChem (CID 70148153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).