(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one

C13H20O2 — CID 169408917

IUPAC(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one
SMILESCC(C)C[C@@]12CCCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C13H20O2/c1-10(2)8-13-7-5-3-4-6-11(13)15-12(14)9-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyADNJZBNCYSHPSZ-WCQYABFASA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds2

About (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one

(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one (PubChem CID 169408917) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one
PubChem CID169408917
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one
SMILESCC(C)C[C@@]12CCCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C13H20O2/c1-10(2)8-13-7-5-3-4-6-11(13)15-12(14)9-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyADNJZBNCYSHPSZ-WCQYABFASA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one with MolForge

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Related Compounds

(3aS,7aS)-6-methyl-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408909
(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408899
1-(2-methylpropyl)bicyclo[1.1.0]butane
CID 90914425
3-(aminomethyl)-3-(2-methylpropyl)cyclobutan-1-one
CID 115012084
4-(1-cyclohex-2-en-1-ylcyclopropyl)-3-methylbutan-2-one
CID 67125631
(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
CID 94840979
(3R)-3-ethyl-3-(2-methylpropyl)cyclohexan-1-one
CID 102408450
2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 23303482
(2Z,14Z)-17,19-dioxabicyclo[14.3.0]nonadeca-2,14-dien-18-one
CID 23567726
(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
CID 91561582
5-chloro-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
CID 136976376
5-iodo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
CID 136956994

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one?
The IUPAC name of (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one (CID 169408917) is (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one is CC(C)C[C@@]12CCCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one?
The InChIKey is ADNJZBNCYSHPSZ-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)8-13-7-5-3-4-6-11(13)15-12(14)9-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one?
(3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-3a-(2-methylpropyl)-4,5,6,8a-tetrahydro-3H-cyclohepta[b]furan-2-one is sourced from PubChem (CID 169408917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).