[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C19H30O7 — CID 118666387

IUPAC[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C19H30O7/c1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16-,17-,18-/m1/s1
InChIKeyDJEOTRDJLXWKOJ-NAGUWHAUSA-N
MW370.44 g/mol
LogP-0.03
Rot. Bonds10

About [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 118666387) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID118666387
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C19H30O7/c1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16-,17-,18-/m1/s1
InChIKeyDJEOTRDJLXWKOJ-NAGUWHAUSA-N
XLogP-0.03
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 118666387) is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is DJEOTRDJLXWKOJ-NAGUWHAUSA-N. The full InChI is InChI=1S/C19H30O7/c1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 370.44 g/mol, XLogP of -0.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 118666387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).