(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

C9H14O3 — CID 23270776

IUPAC(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESC[C@@]12CCCC[C@@H]1[C@@H](O)C(=O)O2
InChIInChI=1S/C9H14O3/c1-9-5-3-2-4-6(9)7(10)8(11)12-9/h6-7,10H,2-5H2,1H3/t6-,7-,9-/m1/s1
InChIKeyKYANBSWIMHKTSP-ZXFLCMHBSA-N
MW170.21 g/mol
LogP0.85
Rot. Bonds

About (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (PubChem CID 23270776) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
PubChem CID23270776
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESC[C@@]12CCCC[C@@H]1[C@@H](O)C(=O)O2
InChIInChI=1S/C9H14O3/c1-9-5-3-2-4-6(9)7(10)8(11)12-9/h6-7,10H,2-5H2,1H3/t6-,7-,9-/m1/s1
InChIKeyKYANBSWIMHKTSP-ZXFLCMHBSA-N
XLogP0.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 123222610
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
CID 130029675
4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 20576375
(3R,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
CID 71517007
(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
CID 131133886
2,2-dimethylcyclohexan-1-ol
CID 557637
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (CID 23270776) is (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is C[C@@]12CCCC[C@@H]1[C@@H](O)C(=O)O2.
What is the InChIKey of (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The InChIKey is KYANBSWIMHKTSP-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-5-3-2-4-6(9)7(10)8(11)12-9/h6-7,10H,2-5H2,1H3/t6-,7-,9-/m1/s1.
What are the key properties of (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 23270776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).