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

C10H14O2 — CID 124526050

IUPAC(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CC=C2[C@@H](C)C(=O)O[C@H]2C1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyNOSVNHVKMHWUAI-BHNWBGBOSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

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

(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 124526050) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID124526050
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CC=C2[C@@H](C)C(=O)O[C@H]2C1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyNOSVNHVKMHWUAI-BHNWBGBOSA-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'}

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Related Compounds

(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10654408
(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
CID 118048937
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
2,5-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174601075
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
CID 14780946
6-hydroxy-4-methylcyclohexene-1-carbaldehyde
CID 73020671
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 101100069
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(5S)-2,5-dimethylcyclohex-2-en-1-one;ethane
CID 142025260

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 124526050) is (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is C[C@@H]1CC=C2[C@@H](C)C(=O)O[C@H]2C1.
What is the InChIKey of (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is NOSVNHVKMHWUAI-BHNWBGBOSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9+/m1/s1.
What are the key properties of (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-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 (3R,6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 124526050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).