(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one

C20H32O3 — CID 24899405

IUPAC(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1
InChIInChI=1S/C20H32O3/c1-14-7-6-10-20(5)18(23-20)13-16(19(3,4)22)9-8-15(2)12-17(21)11-14/h7,13,15,18,22H,6,8-12H2,1-5H3/b14-7+,16-13+/t15-,18-,20-/m0/s1
InChIKeyIRGVGKNVASOSJW-FCECOGMUSA-N
MW320.47 g/mol
LogP4.35
Rot. Bonds1

About (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one

(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one (PubChem CID 24899405) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one.

Molecular Properties

Compound Name(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one
PubChem CID24899405
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1
InChIInChI=1S/C20H32O3/c1-14-7-6-10-20(5)18(23-20)13-16(19(3,4)22)9-8-15(2)12-17(21)11-14/h7,13,15,18,22H,6,8-12H2,1-5H3/b14-7+,16-13+/t15-,18-,20-/m0/s1
InChIKeyIRGVGKNVASOSJW-FCECOGMUSA-N
XLogP4.35
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one?
The IUPAC name of (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one (CID 24899405) is (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one.
What is the SMILES notation for (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one?
The canonical SMILES for (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one is C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1.
What is the InChIKey of (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one?
The InChIKey is IRGVGKNVASOSJW-FCECOGMUSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-7-6-10-20(5)18(23-20)13-16(19(3,4)22)9-8-15(2)12-17(21)11-14/h7,13,15,18,22H,6,8-12H2,1-5H3/b14-7+,16-13+/t15-,18-,20-/m0/s1.
What are the key properties of (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one?
(1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one has a molecular weight of 320.47 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one is sourced from PubChem (CID 24899405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).