(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C10H14O2 — CID 169408899

IUPAC(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@H]1CC=C[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C10H14O2/c1-7-4-3-5-8-10(7,2)6-9(11)12-8/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyWMEDPZJRCZZFNI-OYNCUSHFSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

About (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408899) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408899
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@H]1CC=C[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C10H14O2/c1-7-4-3-5-8-10(7,2)6-9(11)12-8/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyWMEDPZJRCZZFNI-OYNCUSHFSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

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CID 169408917
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CID 131041836
(4S)-3,3,4-trimethylcyclopentene
CID 148718226
2,7-dimethyl-5,8-dioxaspiro[2.7]decane-4,9-dione
CID 70018181
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
CID 71405328
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
CID 172915854
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11159357
(4S,8S,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139585365
(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139587617
(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408899) is (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is C[C@H]1CC=C[C@@H]2OC(=O)C[C@@]21C.
What is the InChIKey of (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is WMEDPZJRCZZFNI-OYNCUSHFSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-4-3-5-8-10(7,2)6-9(11)12-8/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m0/s1.
What are the key properties of (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).