(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol

C20H32O2 — CID 11529597

IUPAC(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
SMILESC[C@@]1(CO)[C@H]2CCC34CC5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)C4
InChIInChI=1S/C20H32O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13?,14-,15-,16+,17+,18-,19+,20?/m0/s1
InChIKeyPIRXBCDSMORUTK-VZZPKGDISA-N
MW304.47 g/mol
LogP3.61
Rot. Bonds1

About (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol

(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol (PubChem CID 11529597) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol.

Molecular Properties

Compound Name(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
PubChem CID11529597
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
SMILESC[C@@]1(CO)[C@H]2CCC34CC5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)C4
InChIInChI=1S/C20H32O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13?,14-,15-,16+,17+,18-,19+,20?/m0/s1
InChIKeyPIRXBCDSMORUTK-VZZPKGDISA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol with MolForge

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Related Compounds

(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 44566690
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
CID 53230112
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(1R)-1-[(1R,4S,6R,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155924905
(1R)-1-[(1R,4S,6S,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155925534
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The IUPAC name of (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol (CID 11529597) is (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol.
What is the SMILES notation for (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The canonical SMILES for (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol is C[C@@]1(CO)[C@H]2CCC34CC5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)C4.
What is the InChIKey of (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The InChIKey is PIRXBCDSMORUTK-VZZPKGDISA-N. The full InChI is InChI=1S/C20H32O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13?,14-,15-,16+,17+,18-,19+,20?/m0/s1.
What are the key properties of (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol has a molecular weight of 304.47 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol is sourced from PubChem (CID 11529597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).