(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

C7H12O5 — CID 130831191

IUPAC(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H12O5/c1-11-5-3(9)2(8)4(10)6-7(5)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+,7-/m1/s1
InChIKeyZZFXHPYMGJJZKZ-URFJBAFZSA-N
MW176.17 g/mol
LogP-2.13
Rot. Bonds1

About (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 130831191) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
PubChem CID130831191
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H12O5/c1-11-5-3(9)2(8)4(10)6-7(5)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+,7-/m1/s1
InChIKeyZZFXHPYMGJJZKZ-URFJBAFZSA-N
XLogP-2.13
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The IUPAC name of (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (CID 130831191) is (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The canonical SMILES for (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The InChIKey is ZZFXHPYMGJJZKZ-URFJBAFZSA-N. The full InChI is InChI=1S/C7H12O5/c1-11-5-3(9)2(8)4(10)6-7(5)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+,7-/m1/s1.
What are the key properties of (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 176.17 g/mol, XLogP of -2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 130831191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).