(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one

C20H30O2 — CID 162995122

IUPAC(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one
SMILESC=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)CC1=O
InChIInChI=1S/C20H30O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,17,19H,1,6-7,10-13H2,2-5H3/t17-,19-,20-/m0/s1
InChIKeyJLJMRDTYYDTGQL-IHPCNDPISA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds1

About (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one

(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one (PubChem CID 162995122) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one.

Molecular Properties

Compound Name(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one
PubChem CID162995122
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one
SMILESC=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)CC1=O
InChIInChI=1S/C20H30O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,17,19H,1,6-7,10-13H2,2-5H3/t17-,19-,20-/m0/s1
InChIKeyJLJMRDTYYDTGQL-IHPCNDPISA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

Davanone
CID 519782
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
Davanone D
CID 88556
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040055
rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040056
Leptodienone B
CID 25110933
Leptodienone A
CID 25110932
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
Lophodienone
CID 16099468
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
1,10-Epoxygermacrone
CID 15139241

Frequently Asked Questions

What is the IUPAC name of (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one?
The IUPAC name of (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one (CID 162995122) is (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one.
What is the SMILES notation for (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one?
The canonical SMILES for (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one is C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)CC1=O.
What is the InChIKey of (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one?
The InChIKey is JLJMRDTYYDTGQL-IHPCNDPISA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,17,19H,1,6-7,10-13H2,2-5H3/t17-,19-,20-/m0/s1.
What are the key properties of (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one?
(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one has a molecular weight of 302.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one is sourced from PubChem (CID 162995122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).