(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one

C7H12O6 — CID 89099024

IUPAC(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
SMILESCOC1C(=O)C(O)C(O)[C@H](O)C1O
InChIInChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-5,7-11H,1H3/t2?,3-,4?,5?,7?/m0/s1
InChIKeyBWMILSPWZNVYJG-BVBZQQIQSA-N
MW192.17 g/mol
LogP-2.97
Rot. Bonds1

About (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one

(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one (PubChem CID 89099024) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one.

Molecular Properties

Compound Name(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
PubChem CID89099024
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
SMILESCOC1C(=O)C(O)C(O)[C@H](O)C1O
InChIInChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-5,7-11H,1H3/t2?,3-,4?,5?,7?/m0/s1
InChIKeyBWMILSPWZNVYJG-BVBZQQIQSA-N
XLogP-2.97
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one?
The IUPAC name of (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one (CID 89099024) is (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one.
What is the SMILES notation for (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one?
The canonical SMILES for (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one is COC1C(=O)C(O)C(O)[C@H](O)C1O.
What is the InChIKey of (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one?
The InChIKey is BWMILSPWZNVYJG-BVBZQQIQSA-N. The full InChI is InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-5,7-11H,1H3/t2?,3-,4?,5?,7?/m0/s1.
What are the key properties of (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one?
(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one has a molecular weight of 192.17 g/mol, XLogP of -2.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one is sourced from PubChem (CID 89099024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).