(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one

C6H12O5 — CID 90002690

IUPAC(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
SMILESCOCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5/c1-11-3-5(9)6(10)4(8)2-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyNFGXNUCZBQUZPD-XINAWCOVSA-N
MW164.16 g/mol
LogP-2.08
Rot. Bonds5

About (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one

(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one (PubChem CID 90002690) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
PubChem CID90002690
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
SMILESCOCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5/c1-11-3-5(9)6(10)4(8)2-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyNFGXNUCZBQUZPD-XINAWCOVSA-N
XLogP-2.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
CID 91414125
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
CID 54142770
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
(2R,3R)-1,2,3,5-tetrahydroxy-6-methoxyheptan-4-one
CID 54201894
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 54006573
(3,4,5-trihydroxy-2-oxopentyl) N-(triethoxysilylmethyl)carbamate
CID 123214686

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one?
The IUPAC name of (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one (CID 90002690) is (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one.
What is the SMILES notation for (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one?
The canonical SMILES for (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one is COCC(=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one?
The InChIKey is NFGXNUCZBQUZPD-XINAWCOVSA-N. The full InChI is InChI=1S/C6H12O5/c1-11-3-5(9)6(10)4(8)2-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1.
What are the key properties of (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one?
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one has a molecular weight of 164.16 g/mol, XLogP of -2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one is sourced from PubChem (CID 90002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).