(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one

C20H32O2 — CID 134157370

IUPAC(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m1/s1
InChIKeyWNVCUFRVKYSWAF-WSHNDMGWSA-N
MW304.47 g/mol
LogP5.38
Rot. Bonds1

About (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one

(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one (PubChem CID 134157370) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one.

Molecular Properties

Compound Name(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one
PubChem CID134157370
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m1/s1
InChIKeyWNVCUFRVKYSWAF-WSHNDMGWSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
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,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one?
The IUPAC name of (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one (CID 134157370) is (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one.
What is the SMILES notation for (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one?
The canonical SMILES for (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one is C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)C(=O)CC/C(C)=C/CC1.
What is the InChIKey of (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one?
The InChIKey is WNVCUFRVKYSWAF-WSHNDMGWSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m1/s1.
What are the key properties of (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one?
(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one has a molecular weight of 304.47 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one is sourced from PubChem (CID 134157370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).