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

C12H18O2 — CID 169408890

IUPAC(3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)C[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C12H18O2/c1-9(2)7-12-6-4-3-5-10(12)14-11(13)8-12/h3,5,9-10H,4,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeySHQPRTACAXXTND-CMPLNLGQSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds2

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

(3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408890) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408890
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)C[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C12H18O2/c1-9(2)7-12-6-4-3-5-10(12)14-11(13)8-12/h3,5,9-10H,4,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeySHQPRTACAXXTND-CMPLNLGQSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
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
Filifolide A
CID 90472998
(3S,3aS,4aR,5S,9aS)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 101603263
(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
(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 101316743
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408890) is (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CC(C)C[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is SHQPRTACAXXTND-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)7-12-6-4-3-5-10(12)14-11(13)8-12/h3,5,9-10H,4,6-8H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a-(2-methylpropyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).