(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

C8H10O5 — CID 100924817

IUPAC(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESCC1=C[C@@H]2OC(=O)O[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10O5/c1-3-2-4-7(6(10)5(3)9)13-8(11)12-4/h2,4-7,9-10H,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyGVLJZCSVFFYGON-VZFHVOOUSA-N
MW186.16 g/mol
LogP-0.43
Rot. Bonds

About (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (PubChem CID 100924817) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
PubChem CID100924817
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESCC1=C[C@@H]2OC(=O)O[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10O5/c1-3-2-4-7(6(10)5(3)9)13-8(11)12-4/h2,4-7,9-10H,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyGVLJZCSVFFYGON-VZFHVOOUSA-N
XLogP-0.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The IUPAC name of (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (CID 100924817) is (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The canonical SMILES for (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is CC1=C[C@@H]2OC(=O)O[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The InChIKey is GVLJZCSVFFYGON-VZFHVOOUSA-N. The full InChI is InChI=1S/C8H10O5/c1-3-2-4-7(6(10)5(3)9)13-8(11)12-4/h2,4-7,9-10H,1H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one has a molecular weight of 186.16 g/mol, XLogP of -0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 100924817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).