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

C6H8O3 — CID 15852575

IUPAC(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@H](CO)[C@H]2C[C@@H]12
InChIInChI=1S/C6H8O3/c7-2-5-3-1-4(3)6(8)9-5/h3-5,7H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyVCTSVZBTQHXKPN-VPENINKCSA-N
MW128.13 g/mol
LogP-0.46
Rot. Bonds1

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

(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 15852575) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID15852575
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@H](CO)[C@H]2C[C@@H]12
InChIInChI=1S/C6H8O3/c7-2-5-3-1-4(3)6(8)9-5/h3-5,7H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyVCTSVZBTQHXKPN-VPENINKCSA-N
XLogP-0.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101403884
(3aR,6R,6aR)-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11147869
(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10242340
(3R,4R,5S)-3,4-diamino-5-(hydroxymethyl)oxolan-2-one
CID 55290895
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 170261096
(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
CID 22887066
(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxane-2,3-dione
CID 45083324
(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11041169
(4R,5S,6R)-4,5-dihydroxy-3-(hydroxyamino)-6-(hydroxymethyl)oxan-2-one
CID 123518429

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 15852575) is (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one is O=C1O[C@H](CO)[C@H]2C[C@@H]12.
What is the InChIKey of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is VCTSVZBTQHXKPN-VPENINKCSA-N. The full InChI is InChI=1S/C6H8O3/c7-2-5-3-1-4(3)6(8)9-5/h3-5,7H,1-2H2/t3-,4+,5+/m0/s1.
What are the key properties of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 128.13 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 15852575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).