6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one

C21H30O4 — CID 4172045

IUPAC6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC23COC(O)(CO)C2CCC13
InChIInChI=1S/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3
InChIKeyGPYDBMQOMJCWRO-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.83
Rot. Bonds1

About 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one

6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one (PubChem CID 4172045) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
PubChem CID4172045
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC23COC(O)(CO)C2CCC13
InChIInChI=1S/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3
InChIKeyGPYDBMQOMJCWRO-UHFFFAOYSA-N
XLogP2.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872216
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
(1R,2S,5S,9R,12S,13R)-13-methyl-6-methylidene-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
CID 154086377
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77236714
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131668045
17-(2,2-dihydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77300204
(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139958468

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The IUPAC name of 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one (CID 4172045) is 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one.
What is the SMILES notation for 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The canonical SMILES for 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one is CC12CCC(=O)C=C1CCC1C2CCC23COC(O)(CO)C2CCC13.
What is the InChIKey of 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
The InChIKey is GPYDBMQOMJCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3.
What are the key properties of 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one?
6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one has a molecular weight of 346.47 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one is sourced from PubChem (CID 4172045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).