2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate

C22H34O3 — CID 162868434

IUPAC2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C22H34O3/c1-16-8-6-9-17(2)11-12-20(18(3)15-24-19(4)23)14-21-22(5,25-21)13-7-10-16/h9-10,20-21H,3,6-8,11-15H2,1-2,4-5H3/t20-,21-,22-/m0/s1
InChIKeyLMCWHVSGFGTINM-FKBYEOEOSA-N
MW346.51 g/mol
LogP5.52
Rot. Bonds3

About 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate

2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate (PubChem CID 162868434) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate
PubChem CID162868434
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C22H34O3/c1-16-8-6-9-17(2)11-12-20(18(3)15-24-19(4)23)14-21-22(5,25-21)13-7-10-16/h9-10,20-21H,3,6-8,11-15H2,1-2,4-5H3/t20-,21-,22-/m0/s1
InChIKeyLMCWHVSGFGTINM-FKBYEOEOSA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Juvenile Hormone II
CID 5459796
Asperdiol acetate
CID 10594833
Knightol Acetate
CID 44481239
[(1R,4E,6S,7R,10E,14R)-6-acetyloxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 44481240
Juvenile hormone I
CID 11197171
2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
CID 10521540
[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate
CID 122179338
Lobophynin B
CID 44566672
[(1R,4E,7R,8S,9S,10R)-7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl acetate
CID 44575372
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
[(2E)-2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
CID 44379336
[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate
CID 10522552

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate (CID 162868434) is 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1.
What is the InChIKey of 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate?
The InChIKey is LMCWHVSGFGTINM-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H34O3/c1-16-8-6-9-17(2)11-12-20(18(3)15-24-19(4)23)14-21-22(5,25-21)13-7-10-16/h9-10,20-21H,3,6-8,11-15H2,1-2,4-5H3/t20-,21-,22-/m0/s1.
What are the key properties of 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate?
2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enyl acetate is sourced from PubChem (CID 162868434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).