[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate

C18H20O4 — CID 102115832

IUPAC[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)OC1=CC(C)=C2C=CC[C@@H]3[C@@H](OC(=O)C34CC4)[C@]12C
InChIInChI=1S/C18H20O4/c1-10-9-14(21-11(2)19)17(3)12(10)5-4-6-13-15(17)22-16(20)18(13)7-8-18/h4-5,9,13,15H,6-8H2,1-3H3/t13-,15-,17+/m1/s1
InChIKeyJZKPWLRGDDFSBA-UNEWFSDZSA-N
MW300.35 g/mol
LogP3.05
Rot. Bonds1

About [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate

[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate (PubChem CID 102115832) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate
PubChem CID102115832
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)OC1=CC(C)=C2C=CC[C@@H]3[C@@H](OC(=O)C34CC4)[C@]12C
InChIInChI=1S/C18H20O4/c1-10-9-14(21-11(2)19)17(3)12(10)5-4-6-13-15(17)22-16(20)18(13)7-8-18/h4-5,9,13,15H,6-8H2,1-3H3/t13-,15-,17+/m1/s1
InChIKeyJZKPWLRGDDFSBA-UNEWFSDZSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate with MolForge

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Related Compounds

(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
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CID 139043944
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
1-oxaspiro[4.4]non-3-en-4-yl acetate
CID 102086973
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
CID 22295951
[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate
CID 10506786
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
(3-oxocyclohexa-1,5-dien-1-yl) acetate
CID 18977842
(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
CID 142859283
[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339357
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate?
The IUPAC name of [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate (CID 102115832) is [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate.
What is the SMILES notation for [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate?
The canonical SMILES for [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate is CC(=O)OC1=CC(C)=C2C=CC[C@@H]3[C@@H](OC(=O)C34CC4)[C@]12C.
What is the InChIKey of [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate?
The InChIKey is JZKPWLRGDDFSBA-UNEWFSDZSA-N. The full InChI is InChI=1S/C18H20O4/c1-10-9-14(21-11(2)19)17(3)12(10)5-4-6-13-15(17)22-16(20)18(13)7-8-18/h4-5,9,13,15H,6-8H2,1-3H3/t13-,15-,17+/m1/s1.
What are the key properties of [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate?
[(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate has a molecular weight of 300.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aR,9bR)-7,9a-dimethyl-2-oxospiro[4,9b-dihydro-3aH-azuleno[8,7-b]furan-3,1'-cyclopropane]-9-yl] acetate is sourced from PubChem (CID 102115832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).