(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate

C8H12O5 — CID 130146422

IUPAC(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
SMILESCC(=O)OCC1(O)C(=O)CCC1O
InChIInChI=1S/C8H12O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h6,10,12H,2-4H2,1H3
InChIKeyVSEHLHKIWXAGIP-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.00
Rot. Bonds2

About (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate

(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate (PubChem CID 130146422) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate.

Molecular Properties

Compound Name(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
PubChem CID130146422
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
SMILESCC(=O)OCC1(O)C(=O)CCC1O
InChIInChI=1S/C8H12O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h6,10,12H,2-4H2,1H3
InChIKeyVSEHLHKIWXAGIP-UHFFFAOYSA-N
XLogP-1.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 10397526
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
CID 534511
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
(1-aminocyclopropyl)methyl acetate
CID 150213578
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
CID 561029
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170

Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate?
The IUPAC name of (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate (CID 130146422) is (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate.
What is the SMILES notation for (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate?
The canonical SMILES for (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate is CC(=O)OCC1(O)C(=O)CCC1O.
What is the InChIKey of (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate?
The InChIKey is VSEHLHKIWXAGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h6,10,12H,2-4H2,1H3.
What are the key properties of (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate?
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate has a molecular weight of 188.18 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-5-oxocyclopentyl)methyl acetate is sourced from PubChem (CID 130146422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).