(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one

C16H24O6 — CID 54188354

IUPAC(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCCc1ccc(CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-6,13-17,19-22H,3,7-8H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyPGSMMBMDEZJMCI-QKPAOTATSA-N
MW312.36 g/mol
LogP-0.90
Rot. Bonds8

About (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one

(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one (PubChem CID 54188354) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
PubChem CID54188354
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCCc1ccc(CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-6,13-17,19-22H,3,7-8H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyPGSMMBMDEZJMCI-QKPAOTATSA-N
XLogP-0.90
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one?
The IUPAC name of (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one (CID 54188354) is (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one is CCc1ccc(CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1C.
What is the InChIKey of (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one?
The InChIKey is PGSMMBMDEZJMCI-QKPAOTATSA-N. The full InChI is InChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-6,13-17,19-22H,3,7-8H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one?
(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one has a molecular weight of 312.36 g/mol, XLogP of -0.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one is sourced from PubChem (CID 54188354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).