(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C11H16O2 — CID 169408887

IUPAC(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C11H16O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h3,5,8-9H,4,6-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyAVVHOPHYULQCTD-ONGXEEELSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds1

About (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408887) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408887
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C11H16O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h3,5,8-9H,4,6-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyAVVHOPHYULQCTD-ONGXEEELSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
Filifolide A
CID 90472998
(3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,7,8,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 162892749
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 14413455
(3aS,6E,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 101317804
Filifolide B
CID 102239722
3,3,6-Trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 162932484
(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 162932485
3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 12368300

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408887) is (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CC(C)[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is AVVHOPHYULQCTD-ONGXEEELSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h3,5,8-9H,4,6-7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-propan-2-yl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).