trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one

C8H14O5 — CID 163970247

IUPACtrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one
SMILESCOC1CC(=O)[C@](O)(C(C)O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-4(9)8(12)6(10)3-5(13-2)7(8)11/h4-5,7,9,11-12H,3H2,1-2H3/t4?,5?,7-,8-/m1/s1
InChIKeySPJNHONQXYQVTP-GHRBVMBESA-N
MW190.19 g/mol
LogP-1.55
Rot. Bonds2

About trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one

trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one (PubChem CID 163970247) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one
PubChem CID163970247
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Nametrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one
SMILESCOC1CC(=O)[C@](O)(C(C)O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-4(9)8(12)6(10)3-5(13-2)7(8)11/h4-5,7,9,11-12H,3H2,1-2H3/t4?,5?,7-,8-/m1/s1
InChIKeySPJNHONQXYQVTP-GHRBVMBESA-N
XLogP-1.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Pentenocin A
CID 11819502
23-Dihydroxy-2-(1-hydroxytridecyl)-4-met
CID 11302369
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043139
(1R,3R,4S,5S)-3,4-dihydroxy-4-[(1R)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043140
cis-(4S,5R)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione
CID 90817938
trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione
CID 91444859
(2R)-2,5-dihydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]cyclopentan-1-one
CID 129669671
1,2,3-Trihydroxycyclopentanecarboxylic acid methyl ester
CID 129710476
1,3,4,5,6-penta-O-methyl-2-acetyl mannitol
CID 129800652
2,3,4-Trihydroxy-4-methylcyclopentan-1-one
CID 17800542
(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one
CID 22820555
2,4,5-Trihydroxy-2-(2-hydroxyethyl)cyclopentane-1,3-dione
CID 23071286

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one (CID 163970247) is trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one is COC1CC(=O)[C@](O)(C(C)O)[C@@H]1O.
What is the InChIKey of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one?
The InChIKey is SPJNHONQXYQVTP-GHRBVMBESA-N. The full InChI is InChI=1S/C8H14O5/c1-4(9)8(12)6(10)3-5(13-2)7(8)11/h4-5,7,9,11-12H,3H2,1-2H3/t4?,5?,7-,8-/m1/s1.
What are the key properties of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one?
trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one has a molecular weight of 190.19 g/mol, XLogP of -1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxyethyl)-4-methoxycyclopentan-1-one is sourced from PubChem (CID 163970247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).