(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one

C17H26O2 — CID 10515640

IUPAC(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CCC[C@H](O)[C@H]13)[C@@H]2CCCC
InChIInChI=1S/C17H26O2/c1-3-4-6-13-12-8-9-15(19)17(13)10-5-7-14(18)16(17)11(12)2/h12-14,16,18H,2-10H2,1H3/t12-,13-,14+,16+,17+/m1/s1
InChIKeyGQNIGORQBXZDKJ-BJMQQELFSA-N
MW262.39 g/mol
LogP3.49
Rot. Bonds3

About (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one

(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one (PubChem CID 10515640) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one.

Molecular Properties

Compound Name(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one
PubChem CID10515640
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CCC[C@H](O)[C@H]13)[C@@H]2CCCC
InChIInChI=1S/C17H26O2/c1-3-4-6-13-12-8-9-15(19)17(13)10-5-7-14(18)16(17)11(12)2/h12-14,16,18H,2-10H2,1H3/t12-,13-,14+,16+,17+/m1/s1
InChIKeyGQNIGORQBXZDKJ-BJMQQELFSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one?
The IUPAC name of (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one (CID 10515640) is (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one.
What is the SMILES notation for (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one?
The canonical SMILES for (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one is C=C1[C@H]2CCC(=O)[C@]3(CCC[C@H](O)[C@H]13)[C@@H]2CCCC.
What is the InChIKey of (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one?
The InChIKey is GQNIGORQBXZDKJ-BJMQQELFSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-6-13-12-8-9-15(19)17(13)10-5-7-14(18)16(17)11(12)2/h12-14,16,18H,2-10H2,1H3/t12-,13-,14+,16+,17+/m1/s1.
What are the key properties of (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one?
(1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one has a molecular weight of 262.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8S,12R)-12-butyl-5-hydroxy-7-methylidenetricyclo[6.3.1.01,6]dodecan-11-one is sourced from PubChem (CID 10515640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).