(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C9H14O3 — CID 15933481

IUPAC(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCOC1OC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C9H14O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?/m1/s1
InChIKeyRNBBZDLTOWMPPX-CSTAXXSYSA-N
MW170.21 g/mol
LogP1.32
Rot. Bonds1

About (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 15933481) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID15933481
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCOC1OC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C9H14O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?/m1/s1
InChIKeyRNBBZDLTOWMPPX-CSTAXXSYSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3Ar,7as)-hexahydro-2-benzofuran-1(3h)-one
CID 245563
cis-hexahydroisobenzofuran-1(3H)-one
CID 11126340
trans-Hexahydrophthalide
CID 11029926
Hexahydrophthalide
CID 344653
3-Methylhexahydrophthalide
CID 549054
(3aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 12261146
trans-Hexahydroisobenzofuran-1(3H)-one
CID 67588020
(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90451231
(1S,3aS,7aR)-5-oxooctahydroisobenzofuran-1-yl acetate
CID 137321634
5-Methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one
CID 134850270
7a-Methoxy-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 101921487
7a-Ethoxy-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 101921488

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 15933481) is (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is COC1OC(=O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is RNBBZDLTOWMPPX-CSTAXXSYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?/m1/s1.
What are the key properties of (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 15933481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).