(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one

C15H22O2 — CID 135010767

IUPAC(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
SMILESC=C(C)[C@@H]1C[C@@H]2[C@@]3(C)CC1C(=O)[C@]2(C)C[C@@H]3O
InChIInChI=1S/C15H22O2/c1-8(2)9-5-11-14(3)6-10(9)13(17)15(11,4)7-12(14)16/h9-12,16H,1,5-7H2,2-4H3/t9-,10?,11+,12-,14+,15+/m0/s1
InChIKeyYRPUMHYLNYRQGZ-NUIIUQGRSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds1

About (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one

(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one (PubChem CID 135010767) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one.

Molecular Properties

Compound Name(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
PubChem CID135010767
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
SMILESC=C(C)[C@@H]1C[C@@H]2[C@@]3(C)CC1C(=O)[C@]2(C)C[C@@H]3O
InChIInChI=1S/C15H22O2/c1-8(2)9-5-11-14(3)6-10(9)13(17)15(11,4)7-12(14)16/h9-12,16H,1,5-7H2,2-4H3/t9-,10?,11+,12-,14+,15+/m0/s1
InChIKeyYRPUMHYLNYRQGZ-NUIIUQGRSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one with MolForge

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Related Compounds

(1R,4R,9R,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 101831563
Tenuifolin A
CID 71577509
5,5-Bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
CID 23844024
(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
(1R,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 44445572
Tenuifolin E
CID 71579052
(1R,4S,9S,10R,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 168270112
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 90670212
(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
Psiadin
CID 101630422
(1R,4S,5R,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 101673659
(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 162846821

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The IUPAC name of (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one (CID 135010767) is (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one.
What is the SMILES notation for (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The canonical SMILES for (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one is C=C(C)[C@@H]1C[C@@H]2[C@@]3(C)CC1C(=O)[C@]2(C)C[C@@H]3O.
What is the InChIKey of (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The InChIKey is YRPUMHYLNYRQGZ-NUIIUQGRSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)9-5-11-14(3)6-10(9)13(17)15(11,4)7-12(14)16/h9-12,16H,1,5-7H2,2-4H3/t9-,10?,11+,12-,14+,15+/m0/s1.
What are the key properties of (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
(3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,9R)-5-hydroxy-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one is sourced from PubChem (CID 135010767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).