(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one

C20H32O4 — CID 10882274

IUPAC(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
SMILESC[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCC1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-15,21-22,24H,3-12H2,1-2H3/t13?,14-,15+,17+,18+,19+,20+/m1/s1
InChIKeyPCKFULMONJBMIR-VDCCAYOCSA-N
MW336.47 g/mol
LogP2.29
Rot. Bonds2

About (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one

(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one (PubChem CID 10882274) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
PubChem CID10882274
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
SMILESC[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCC1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIInChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-15,21-22,24H,3-12H2,1-2H3/t13?,14-,15+,17+,18+,19+,20+/m1/s1
InChIKeyPCKFULMONJBMIR-VDCCAYOCSA-N
XLogP2.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one with MolForge

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Related Compounds

[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
CID 98390375
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
CID 10388065
(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 15762008
(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
CID 102056174
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
CID 101114146
(4S,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,12a,14,14a-decahydro-1H-picen-3-one
CID 10765483
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one?
The IUPAC name of (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one (CID 10882274) is (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one.
What is the SMILES notation for (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one?
The canonical SMILES for (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one is C[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCC1C[C@@H]3C[C@@]12CC[C@]3(O)CO.
What is the InChIKey of (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one?
The InChIKey is PCKFULMONJBMIR-VDCCAYOCSA-N. The full InChI is InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-15,21-22,24H,3-12H2,1-2H3/t13?,14-,15+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one?
(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one has a molecular weight of 336.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one is sourced from PubChem (CID 10882274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).