(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

C20H32O3 — CID 170915143

IUPAC(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
SMILESC=C1C2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13?,14-,15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyJSICAMHPRQJNMG-GXUBNZINSA-N
MW320.47 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 170915143) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170915143
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C1C2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13?,14-,15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyJSICAMHPRQJNMG-GXUBNZINSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(E)-3-[(1R,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 163034850
N-[[(1R,5R,9R,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691812
(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol
CID 102059842
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
(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
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is JSICAMHPRQJNMG-GXUBNZINSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13?,14-,15-,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).