(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one

C7H10O5 — CID 163043139

IUPAC(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H](O)[C@@]1(O)[C@H](O)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3/t2-,4+,5+,6+,7+/m0/s1
InChIKeyYKKGNOGHAJQEDF-GWWFNUOLSA-N
MW174.15 g/mol
LogP-2.19
Rot. Bonds1

About (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one

(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 163043139) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID163043139
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H](O)[C@@]1(O)[C@H](O)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3/t2-,4+,5+,6+,7+/m0/s1
InChIKeyYKKGNOGHAJQEDF-GWWFNUOLSA-N
XLogP-2.19
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one (CID 163043139) is (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one is C[C@H](O)[C@@]1(O)[C@H](O)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is YKKGNOGHAJQEDF-GWWFNUOLSA-N. The full InChI is InChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3/t2-,4+,5+,6+,7+/m0/s1.
What are the key properties of (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one?
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 174.15 g/mol, XLogP of -2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 163043139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).