(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one

C8H11NO5 — CID 66863246

IUPAC(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H11NO5/c10-2-3-1-4-7(6(12)5(3)11)14-8(13)9-4/h1,4-7,10-12H,2H2,(H,9,13)/t4-,5+,6-,7-/m0/s1
InChIKeySFMLFSKNOYPRHX-VZFHVOOUSA-N
MW201.18 g/mol
LogP-1.88
Rot. Bonds1

About (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one

(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (PubChem CID 66863246) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
PubChem CID66863246
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H11NO5/c10-2-3-1-4-7(6(12)5(3)11)14-8(13)9-4/h1,4-7,10-12H,2H2,(H,9,13)/t4-,5+,6-,7-/m0/s1
InChIKeySFMLFSKNOYPRHX-VZFHVOOUSA-N
XLogP-1.88
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
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 (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (CID 66863246) is (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is O=C1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is SFMLFSKNOYPRHX-VZFHVOOUSA-N. The full InChI is InChI=1S/C8H11NO5/c10-2-3-1-4-7(6(12)5(3)11)14-8(13)9-4/h1,4-7,10-12H,2H2,(H,9,13)/t4-,5+,6-,7-/m0/s1.
What are the key properties of (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
(3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one has a molecular weight of 201.18 g/mol, XLogP of -1.88, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66863246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).