(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one

C14H19ClO5 — CID 159278588

IUPAC(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one
SMILESCC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H19ClO5/c1-2-10(16)12(18)14(20)13(19)11(17)7-8-5-3-4-6-9(8)15/h3-6,10,12-14,16,18-20H,2,7H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyUZQGYUAYSPXHAH-ZZVYKPCYSA-N
MW302.75 g/mol
LogP0.31
Rot. Bonds7

About (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one

(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one (PubChem CID 159278588) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one
PubChem CID159278588
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one
SMILESCC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H19ClO5/c1-2-10(16)12(18)14(20)13(19)11(17)7-8-5-3-4-6-9(8)15/h3-6,10,12-14,16,18-20H,2,7H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyUZQGYUAYSPXHAH-ZZVYKPCYSA-N
XLogP0.31
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(2-chlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
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1-(2-chlorophenyl)-3-ethoxy-4-methylpentan-2-one
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2-(2-chlorophenyl)-N-(1-phenylpropyl)acetamide
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1-(2-chlorophenyl)-4-methylpentan-3-one
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2-(2-chlorophenyl)-N-(2-hydroxy-3-methylbutyl)acetamide
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2-(2-chlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
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sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458580
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
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CID 82801918

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one?
The IUPAC name of (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one (CID 159278588) is (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one is CC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Cc1ccccc1Cl.
What is the InChIKey of (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one?
The InChIKey is UZQGYUAYSPXHAH-ZZVYKPCYSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-2-10(16)12(18)14(20)13(19)11(17)7-8-5-3-4-6-9(8)15/h3-6,10,12-14,16,18-20H,2,7H2,1H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one?
(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one has a molecular weight of 302.75 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one is sourced from PubChem (CID 159278588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).