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

C6H10O4 — CID 11147797

IUPAC(1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C[C@H]2O[C@@H]12
InChIInChI=1S/C6H10O4/c7-2-1-3-6(10-3)5(9)4(2)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyNIYWTJIYWNRVQU-VFUOTHLCSA-N
MW146.14 g/mol
LogP-1.76
Rot. Bonds

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

(1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 11147797) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
PubChem CID11147797
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C[C@H]2O[C@@H]12
InChIInChI=1S/C6H10O4/c7-2-1-3-6(10-3)5(9)4(2)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyNIYWTJIYWNRVQU-VFUOTHLCSA-N
XLogP-1.76
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ononitol, (+)-
CID 164619
Conduritol B Epoxide
CID 119054
7-Oxabicyclo(4.1.0)heptane-2,3,4,5-tetrol
CID 2859
Sequoyitol
CID 439990
Ononitol
CID 5320294
L-Quebrachitol
CID 151108
6-Methoxycyclohexane-1,2,3,4,5-Pentol
CID 230881
Npc236271
CID 440078
Conduritol-beta-epoxide
CID 9989541
Npc174356
CID 440079
(4R)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 6708691
(1R,2R,3S,4R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
CID 44284343

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The IUPAC name of (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (CID 11147797) is (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.
What is the SMILES notation for (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The canonical SMILES for (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is O[C@@H]1[C@@H](O)[C@H](O)C[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The InChIKey is NIYWTJIYWNRVQU-VFUOTHLCSA-N. The full InChI is InChI=1S/C6H10O4/c7-2-1-3-6(10-3)5(9)4(2)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1.
What are the key properties of (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
(1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 146.14 g/mol, XLogP of -1.76, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 11147797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).