(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

C20H32O3 — CID 101306818

IUPAC(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
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@H](O)[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17+,18-,19+,20-/m1/s1
InChIKeySMJRKTGCQAVGTN-OYHGJPMPSA-N
MW320.47 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 101306818) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101306818
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@H](O)[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H32O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17+,18-,19+,20-/m1/s1
InChIKeySMJRKTGCQAVGTN-OYHGJPMPSA-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,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 with MolForge

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Related Compounds

2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
(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
(1S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162669931
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(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
(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one
CID 162887726

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@H](O)[C@]3(C2)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is SMJRKTGCQAVGTN-OYHGJPMPSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17+,18-,19+,20-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 101306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).