(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione

C16H18O3 — CID 10015376

IUPAC(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione
SMILESCC1=C2C=CC(=O)[C@@]2(C)[C@@H]2OC(=O)C3(CC3)[C@@H]2CC1
InChIInChI=1S/C16H18O3/c1-9-3-4-11-13(19-14(18)16(11)7-8-16)15(2)10(9)5-6-12(15)17/h5-6,11,13H,3-4,7-8H2,1-2H3/t11-,13-,15+/m1/s1
InChIKeyAXBQYQPQMDFLRU-KYOSRNDESA-N
MW258.32 g/mol
LogP2.56
Rot. Bonds

About (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione

(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione (PubChem CID 10015376) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione.

Molecular Properties

Compound Name(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione
PubChem CID10015376
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione
SMILESCC1=C2C=CC(=O)[C@@]2(C)[C@@H]2OC(=O)C3(CC3)[C@@H]2CC1
InChIInChI=1S/C16H18O3/c1-9-3-4-11-13(19-14(18)16(11)7-8-16)15(2)10(9)5-6-12(15)17/h5-6,11,13H,3-4,7-8H2,1-2H3/t11-,13-,15+/m1/s1
InChIKeyAXBQYQPQMDFLRU-KYOSRNDESA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione with MolForge

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Related Compounds

Leukomisin
CID 167683
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
Ambrosin
CID 92119
6,9a-Dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
CID 257272
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione
CID 11896611
(3aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-2,9-dione
CID 10988516
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione?
The IUPAC name of (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione (CID 10015376) is (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione.
What is the SMILES notation for (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione?
The canonical SMILES for (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione is CC1=C2C=CC(=O)[C@@]2(C)[C@@H]2OC(=O)C3(CC3)[C@@H]2CC1.
What is the InChIKey of (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione?
The InChIKey is AXBQYQPQMDFLRU-KYOSRNDESA-N. The full InChI is InChI=1S/C16H18O3/c1-9-3-4-11-13(19-14(18)16(11)7-8-16)15(2)10(9)5-6-12(15)17/h5-6,11,13H,3-4,7-8H2,1-2H3/t11-,13-,15+/m1/s1.
What are the key properties of (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione?
(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione has a molecular weight of 258.32 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione is sourced from PubChem (CID 10015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).