(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione

C15H16O3 — CID 162402621

IUPAC(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
SMILESCC1=C2c3occ(C)c3C(=O)CC(C)[C@H]2CC1=O
InChIInChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyCLAPLFAABVVYOH-OMNKOJBGSA-N
MW244.29 g/mol
LogP3.17
Rot. Bonds

About (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione

(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione (PubChem CID 162402621) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione.

Molecular Properties

Compound Name(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
PubChem CID162402621
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
SMILESCC1=C2c3occ(C)c3C(=O)CC(C)[C@H]2CC1=O
InChIInChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyCLAPLFAABVVYOH-OMNKOJBGSA-N
XLogP3.17
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione with MolForge

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Related Compounds

(8Z)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
CID 167995109
(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
CID 162871957
6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 82409164
(5R)-3-methyl-5-propyl-4,5-dihydrocyclopenta[b]furan-6-one
CID 163887458
1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran
CID 163104060
(6S)-6-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 129386569
2,4-dimethyl-3-phenylcyclopent-2-en-1-one
CID 14758486
(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one
CID 162971953
4-hydroxy-3-methoxy-2-methylcyclopent-2-en-1-one
CID 4083064
CID 89013124
CID 89013124
4-methyl-6,6a-dihydro-1H-cyclopenta[c]furan-3,5-dione
CID 10419365
(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione
CID 11458920

Frequently Asked Questions

What is the IUPAC name of (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione?
The IUPAC name of (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione (CID 162402621) is (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione.
What is the SMILES notation for (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione?
The canonical SMILES for (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione is CC1=C2c3occ(C)c3C(=O)CC(C)[C@H]2CC1=O.
What is the InChIKey of (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione?
The InChIKey is CLAPLFAABVVYOH-OMNKOJBGSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1.
What are the key properties of (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione?
(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione has a molecular weight of 244.29 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione is sourced from PubChem (CID 162402621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).