(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one

C7H12O4 — CID 10080654

IUPAC(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one
SMILESCO[C@@H]1[C@H](O)CCC(=O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-11-7-5(9)3-2-4(8)6(7)10/h5-7,9-10H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyOYKZEFVOXJTEGT-FSDSQADBSA-N
MW160.17 g/mol
LogP-0.91
Rot. Bonds1

About (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one

(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one (PubChem CID 10080654) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one
PubChem CID10080654
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one
SMILESCO[C@@H]1[C@H](O)CCC(=O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-11-7-5(9)3-2-4(8)6(7)10/h5-7,9-10H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyOYKZEFVOXJTEGT-FSDSQADBSA-N
XLogP-0.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-Methylglucose
CID 8973
Myo-inosose
CID 452
3-O-(3H-Methyl)-D-glucose
CID 298225
D-Galactose, 3-O-methyl-
CID 55250310
2,4,6/3,5-Pentahydroxycyclohexanone
CID 439294
2-Deoxy-scyllo-inosose
CID 10583108
2D-2,3,5/4,6-pentahydroxycyclohexanone
CID 12308755
(3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione
CID 24771766
3-Dehydro-scyllo-inosose
CID 90657650
(2s,3r,4r,5s,6s)-2,3,4,5,6-Pentahydroxycyclohexanone
CID 9877531
3-O-Methylfructose in Linear
CID 449225
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
CID 11953802

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one?
The IUPAC name of (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one (CID 10080654) is (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one?
The canonical SMILES for (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one is CO[C@@H]1[C@H](O)CCC(=O)[C@H]1O.
What is the InChIKey of (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one?
The InChIKey is OYKZEFVOXJTEGT-FSDSQADBSA-N. The full InChI is InChI=1S/C7H12O4/c1-11-7-5(9)3-2-4(8)6(7)10/h5-7,9-10H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one?
(2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one has a molecular weight of 160.17 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,4-dihydroxy-3-methoxycyclohexan-1-one is sourced from PubChem (CID 10080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).