(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

C9H12O2 — CID 10654408

IUPAC(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@H]2CCCC=C12
InChIInChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h4,6,8H,2-3,5H2,1H3/t6-,8+/m1/s1
InChIKeyHAQWKXSECAQXHL-SVRRBLITSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10654408) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10654408
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@H]2CCCC=C12
InChIInChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h4,6,8H,2-3,5H2,1H3/t6-,8+/m1/s1
InChIKeyHAQWKXSECAQXHL-SVRRBLITSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
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

(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 124526050
3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 5315981
(1Z)-16-oxabicyclo[13.2.0]heptadec-1-en-17-one
CID 24771963
17-oxabicyclo[14.2.0]octadec-1-en-18-one
CID 91494984
(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
(6R)-7,8-dimethylbicyclo[4.2.0]oct-1-ene
CID 163443235
3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 13321638
ethane;methane;1-methyl-1,2,3,3a,4,5,6,7-octahydroazulene
CID 143696880
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 10654408) is (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is C[C@H]1C(=O)O[C@H]2CCCC=C12.
What is the InChIKey of (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is HAQWKXSECAQXHL-SVRRBLITSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h4,6,8H,2-3,5H2,1H3/t6-,8+/m1/s1.
What are the key properties of (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10654408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).