(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one

C20H30O4 — CID 101289560

IUPAC(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
SMILESC[C@]12CCC[C@@]3(CO)C(=O)O[C@@H](C[C@@]45C[C@@H](CC[C@H]41)[C@](C)(O)C5)[C@H]32
InChIInChI=1S/C20H30O4/c1-17-6-3-7-20(11-21)15(17)13(24-16(20)22)9-19-8-12(4-5-14(17)19)18(2,23)10-19/h12-15,21,23H,3-11H2,1-2H3/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1
InChIKeyUKCPSJYAQHTFOC-IZFMTULVSA-N
MW334.46 g/mol
LogP2.66
Rot. Bonds1

About (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one

(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one (PubChem CID 101289560) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
PubChem CID101289560
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
SMILESC[C@]12CCC[C@@]3(CO)C(=O)O[C@@H](C[C@@]45C[C@@H](CC[C@H]41)[C@](C)(O)C5)[C@H]32
InChIInChI=1S/C20H30O4/c1-17-6-3-7-20(11-21)15(17)13(24-16(20)22)9-19-8-12(4-5-14(17)19)18(2,23)10-19/h12-15,21,23H,3-11H2,1-2H3/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1
InChIKeyUKCPSJYAQHTFOC-IZFMTULVSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one with MolForge

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Related Compounds

(1R,2R,5R,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one
CID 10358524
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
(1R,2R,5R,6R,8R,9R,10S,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163188416
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11595156
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one?
The IUPAC name of (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one (CID 101289560) is (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one.
What is the SMILES notation for (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one?
The canonical SMILES for (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one is C[C@]12CCC[C@@]3(CO)C(=O)O[C@@H](C[C@@]45C[C@@H](CC[C@H]41)[C@](C)(O)C5)[C@H]32.
What is the InChIKey of (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one?
The InChIKey is UKCPSJYAQHTFOC-IZFMTULVSA-N. The full InChI is InChI=1S/C20H30O4/c1-17-6-3-7-20(11-21)15(17)13(24-16(20)22)9-19-8-12(4-5-14(17)19)18(2,23)10-19/h12-15,21,23H,3-11H2,1-2H3/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one?
(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one has a molecular weight of 334.46 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one is sourced from PubChem (CID 101289560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).