(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

C16H24O2 — CID 15484601

IUPAC(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CC[C@@H](O)[C@H]13)[C@@H]2CCCC
InChIInChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyGIUDHVCZTISEKA-UVQHHTHUSA-N
MW248.37 g/mol
LogP3.10
Rot. Bonds3

About (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (PubChem CID 15484601) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.

Molecular Properties

Compound Name(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
PubChem CID15484601
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CC[C@@H](O)[C@H]13)[C@@H]2CCCC
InChIInChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyGIUDHVCZTISEKA-UVQHHTHUSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.10
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,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The IUPAC name of (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (CID 15484601) is (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.
What is the SMILES notation for (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The canonical SMILES for (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is C=C1[C@H]2CCC(=O)[C@]3(CC[C@@H](O)[C@H]13)[C@@H]2CCCC.
What is the InChIKey of (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The InChIKey is GIUDHVCZTISEKA-UVQHHTHUSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3/t11-,12-,13-,15+,16+/m1/s1.
What are the key properties of (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
(1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one has a molecular weight of 248.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,7S,11R)-11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is sourced from PubChem (CID 15484601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).