(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol

C7H12O4 — CID 141351698

IUPAC(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol
SMILESOCCO[C@H]1C[C@@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C7H12O4/c8-1-2-10-4-3-5-7(11-5)6(4)9/h4-9H,1-3H2/t4-,5-,6+,7+/m0/s1
InChIKeyBNHVDPMJXOQSSR-VWDOSNQTSA-N
MW160.17 g/mol
LogP-1.10
Rot. Bonds3

About (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol

(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol (PubChem CID 141351698) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol
PubChem CID141351698
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol
SMILESOCCO[C@H]1C[C@@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C7H12O4/c8-1-2-10-4-3-5-7(11-5)6(4)9/h4-9H,1-3H2/t4-,5-,6+,7+/m0/s1
InChIKeyBNHVDPMJXOQSSR-VWDOSNQTSA-N
XLogP-1.10
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol (CID 141351698) is (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol is OCCO[C@H]1C[C@@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol?
The InChIKey is BNHVDPMJXOQSSR-VWDOSNQTSA-N. The full InChI is InChI=1S/C7H12O4/c8-1-2-10-4-3-5-7(11-5)6(4)9/h4-9H,1-3H2/t4-,5-,6+,7+/m0/s1.
What are the key properties of (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol?
(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol has a molecular weight of 160.17 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 141351698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).