(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

C10H16O4 — CID 14336593

IUPAC(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O)C[C@@H]21
InChIInChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7-,8+,10+/m1/s1
InChIKeyWMRLNPAAXAUOIO-BGJNVIQHSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds

About (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 14336593) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID14336593
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O)C[C@@H]21
InChIInChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7-,8+,10+/m1/s1
InChIKeyWMRLNPAAXAUOIO-BGJNVIQHSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 14336593) is (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is C[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O)C[C@@H]21.
What is the InChIKey of (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is WMRLNPAAXAUOIO-BGJNVIQHSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7-,8+,10+/m1/s1.
What are the key properties of (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,6S,7aR)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 14336593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).