(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one

C11H16O2 — CID 10631221

IUPAC(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h4,6-10H,3,5H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyXEWUNTRNQSHGHJ-XKNYDFJKSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds

About (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one

(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 10631221) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID10631221
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h4,6-10H,3,5H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyXEWUNTRNQSHGHJ-XKNYDFJKSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one with MolForge

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Related Compounds

(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
4-hydroxy-3-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 85303556

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one (CID 10631221) is (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one is C[C@@H]1C=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is XEWUNTRNQSHGHJ-XKNYDFJKSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h4,6-10H,3,5H2,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 10631221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).