(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol

C20H32O4 — CID 155543504

IUPAC(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
SMILESC=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H32O4/c1-12-14-5-4-13-9-18(14,10-19(13,23)11-21)6-7-20(24)15(12)8-16(22)17(20,2)3/h13-16,21-24H,1,4-11H2,2-3H3/t13-,14+,15-,16+,18+,19+,20+/m1/s1
InChIKeyOPXSAGTVGJPWQJ-IZVMADOGSA-N
MW336.47 g/mol
LogP2.00
Rot. Bonds1

About (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol

(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol (PubChem CID 155543504) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol.

Molecular Properties

Compound Name(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
PubChem CID155543504
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
SMILESC=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H32O4/c1-12-14-5-4-13-9-18(14,10-19(13,23)11-21)6-7-20(24)15(12)8-16(22)17(20,2)3/h13-16,21-24H,1,4-11H2,2-3H3/t13-,14+,15-,16+,18+,19+,20+/m1/s1
InChIKeyOPXSAGTVGJPWQJ-IZVMADOGSA-N
XLogP2.00
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol with MolForge

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Related Compounds

(1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
CID 44559345
(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,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
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(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
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(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
(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
(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
CID 95224289
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The IUPAC name of (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol (CID 155543504) is (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol.
What is the SMILES notation for (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The canonical SMILES for (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol is C=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3.
What is the InChIKey of (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The InChIKey is OPXSAGTVGJPWQJ-IZVMADOGSA-N. The full InChI is InChI=1S/C20H32O4/c1-12-14-5-4-13-9-18(14,10-19(13,23)11-21)6-7-20(24)15(12)8-16(22)17(20,2)3/h13-16,21-24H,1,4-11H2,2-3H3/t13-,14+,15-,16+,18+,19+,20+/m1/s1.
What are the key properties of (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol has a molecular weight of 336.47 g/mol, XLogP of 2.00, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol is sourced from PubChem (CID 155543504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).