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

C8H12O4 — CID 10749706

IUPAC(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
SMILESO=C1C[C@@H](O)[C@@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1
InChIKeyDDRIMXADTYBMJR-CSMHCCOUSA-N
MW172.18 g/mol
LogP-0.77
Rot. Bonds

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

(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one (PubChem CID 10749706) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
PubChem CID10749706
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
SMILESO=C1C[C@@H](O)[C@@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1
InChIKeyDDRIMXADTYBMJR-CSMHCCOUSA-N
XLogP-0.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The IUPAC name of (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one (CID 10749706) is (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The canonical SMILES for (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one is O=C1C[C@@H](O)[C@@]2(O)CCO[C@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The InChIKey is DDRIMXADTYBMJR-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1.
What are the key properties of (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one has a molecular weight of 172.18 g/mol, XLogP of -0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one is sourced from PubChem (CID 10749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).