(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

C20H30O3 — CID 15946299

IUPAC(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H30O3/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/h13-15,17,21,23H,1,4-11H2,2-3H3/t13-,14+,15+,17+,18-,19-,20-/m1/s1
InChIKeyBVPOJNLLEWUEBM-MYMJKGKXSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds1

About (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (PubChem CID 15946299) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID15946299
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H30O3/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/h13-15,17,21,23H,1,4-11H2,2-3H3/t13-,14+,15+,17+,18-,19-,20-/m1/s1
InChIKeyBVPOJNLLEWUEBM-MYMJKGKXSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (CID 15946299) is (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O.
What is the InChIKey of (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The InChIKey is BVPOJNLLEWUEBM-MYMJKGKXSA-N. The full InChI is InChI=1S/C20H30O3/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/h13-15,17,21,23H,1,4-11H2,2-3H3/t13-,14+,15+,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
(1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9S,10S,13R,15S)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 15946299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).