(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one

C13H16O2 — CID 135039054

IUPAC(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one
SMILESC[C@@]12CCCc3ccoc3C1C(=O)CC2
InChIInChI=1S/C13H16O2/c1-13-6-2-3-9-5-8-15-12(9)11(13)10(14)4-7-13/h5,8,11H,2-4,6-7H2,1H3/t11?,13-/m0/s1
InChIKeyGQXPPDAZEIXQCC-YUZLPWPTSA-N
MW204.27 g/mol
LogP3.07
Rot. Bonds

About (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one

(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one (PubChem CID 135039054) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one.

Molecular Properties

Compound Name(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one
PubChem CID135039054
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one
SMILESC[C@@]12CCCc3ccoc3C1C(=O)CC2
InChIInChI=1S/C13H16O2/c1-13-6-2-3-9-5-8-15-12(9)11(13)10(14)4-7-13/h5,8,11H,2-4,6-7H2,1H3/t11?,13-/m0/s1
InChIKeyGQXPPDAZEIXQCC-YUZLPWPTSA-N
XLogP3.07
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one with MolForge

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Related Compounds

(9R,10S)-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4-diene
CID 23427471
(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-ol
CID 130671391
(6R,7R)-7-methyl-4,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 59511534
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one
CID 101398285
5,5-dimethyl-4H-cyclopenta[b]furan-6-one
CID 112714113
(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
CID 102209636
(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde
CID 131145401
4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
CID 102484147
6-cyclobutyl-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554841
2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone
CID 126758220
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968

Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one?
The IUPAC name of (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one (CID 135039054) is (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one.
What is the SMILES notation for (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one?
The canonical SMILES for (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one is C[C@@]12CCCc3ccoc3C1C(=O)CC2.
What is the InChIKey of (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one?
The InChIKey is GQXPPDAZEIXQCC-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H16O2/c1-13-6-2-3-9-5-8-15-12(9)11(13)10(14)4-7-13/h5,8,11H,2-4,6-7H2,1H3/t11?,13-/m0/s1.
What are the key properties of (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one?
(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one has a molecular weight of 204.27 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one is sourced from PubChem (CID 135039054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).