(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate

C8H12O4 — CID 130148340

IUPAC(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC2C1O
InChIInChI=1S/C8H12O4/c1-4(9)11-3-5-2-6-8(12-6)7(5)10/h5-8,10H,2-3H2,1H3
InChIKeyTXGWGHITIPBVLY-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.30
Rot. Bonds2

About (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate

(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate (PubChem CID 130148340) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate
PubChem CID130148340
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC2C1O
InChIInChI=1S/C8H12O4/c1-4(9)11-3-5-2-6-8(12-6)7(5)10/h5-8,10H,2-3H2,1H3
InChIKeyTXGWGHITIPBVLY-UHFFFAOYSA-N
XLogP-0.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
(5-hydroxy-4-methoxy-6-methyloxan-2-yl)methyl acetate
CID 145462771
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl acetate
CID 71299500

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate?
The IUPAC name of (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate (CID 130148340) is (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate.
What is the SMILES notation for (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate?
The canonical SMILES for (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate is CC(=O)OCC1CC2OC2C1O.
What is the InChIKey of (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate?
The InChIKey is TXGWGHITIPBVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4(9)11-3-5-2-6-8(12-6)7(5)10/h5-8,10H,2-3H2,1H3.
What are the key properties of (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate?
(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate has a molecular weight of 172.18 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate is sourced from PubChem (CID 130148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).