(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

C15H18O2 — CID 14707535

IUPAC(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C=CC2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12-14H,2,4,7H2,1,3H3/t10-,12+,13+,14+/m1/s1
InChIKeyMKSPTSRNVKNQMY-SAXRGWBVSA-N
MW230.31 g/mol
LogP3.02
Rot. Bonds

About (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 14707535) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID14707535
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C=CC2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12-14H,2,4,7H2,1,3H3/t10-,12+,13+,14+/m1/s1
InChIKeyMKSPTSRNVKNQMY-SAXRGWBVSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one 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

3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 68649943
(3S,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 124775331
(3S,3aS,10E,11aS)-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162817348
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
2-[[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
CID 121225504
(3S,3aS,5aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 163186727
(3R,3aS,10E,11aS)-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione
CID 162869006
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 14707535) is (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is C=C1C=CC2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is MKSPTSRNVKNQMY-SAXRGWBVSA-N. The full InChI is InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12-14H,2,4,7H2,1,3H3/t10-,12+,13+,14+/m1/s1.
What are the key properties of (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
(3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 14707535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).