[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate

C17H24O3 — CID 11579980

IUPAC[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C17H24O3/c1-10(2)13-6-7-17(5,20-12(4)18)15-9-16(19)11(3)14(15)8-13/h13,15H,1,6-9H2,2-5H3/t13-,15-,17-/m1/s1
InChIKeyKAMNHZXDGOUPID-FRFSOERESA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds2

About [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate

[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate (PubChem CID 11579980) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate
PubChem CID11579980
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C17H24O3/c1-10(2)13-6-7-17(5,20-12(4)18)15-9-16(19)11(3)14(15)8-13/h13,15H,1,6-9H2,2-5H3/t13-,15-,17-/m1/s1
InChIKeyKAMNHZXDGOUPID-FRFSOERESA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Leukomisin
CID 167683
Matricarin
CID 3083923
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
Cichoralexin
CID 5315718
3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
CID 627631
2-[(5R,8S,8aR)-8-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8a-hexahydroazulen-5-yl]prop-2-enoic acid
CID 118710989
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102056196
Achillin
CID 442139
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 716109
Methyl pechueloate
CID 24766092
Notoserolide B
CID 11873584

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate?
The IUPAC name of [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate (CID 11579980) is [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate?
The canonical SMILES for [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate is C=C(C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate?
The InChIKey is KAMNHZXDGOUPID-FRFSOERESA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)13-6-7-17(5,20-12(4)18)15-9-16(19)11(3)14(15)8-13/h13,15H,1,6-9H2,2-5H3/t13-,15-,17-/m1/s1.
What are the key properties of [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate?
[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate is sourced from PubChem (CID 11579980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).