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

C10H14O3 — CID 86575555

IUPAC(6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2CC[C@@H](C)C[C@@]2(O)OC1=O
InChIInChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m1/s1
InChIKeyLBNWZGLSMCTAQB-LHLIQPBNSA-N
MW182.22 g/mol
LogP1.37
Rot. Bonds

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

(6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 86575555) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID86575555
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2CC[C@@H](C)C[C@@]2(O)OC1=O
InChIInChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m1/s1
InChIKeyLBNWZGLSMCTAQB-LHLIQPBNSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 86575555) is (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CC1=C2CC[C@@H](C)C[C@@]2(O)OC1=O.
What is the InChIKey of (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is LBNWZGLSMCTAQB-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m1/s1.
What are the key properties of (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 86575555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).