[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate

C28H52O7 — CID 89051937

IUPAC[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
SMILESC/C(=C\CCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H52O7/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(32)35-19-25(31)28(34)27(33)24(30)18-29/h16,20-22,24,27-30,33-34H,6-15,17-19H2,1-5H3/b23-16+/t21?,22?,24-,27+,28+/m1/s1
InChIKeyYMVZMSVUGONFJD-FVTDVRKVSA-N
MW500.72 g/mol
LogP4.34
Rot. Bonds21

About [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate (PubChem CID 89051937) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
PubChem CID89051937
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
SMILESC/C(=C\CCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H52O7/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(32)35-19-25(31)28(34)27(33)24(30)18-29/h16,20-22,24,27-30,33-34H,6-15,17-19H2,1-5H3/b23-16+/t21?,22?,24-,27+,28+/m1/s1
InChIKeyYMVZMSVUGONFJD-FVTDVRKVSA-N
XLogP4.34
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate with MolForge

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Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
CID 175807272
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate?
The IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate (CID 89051937) is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate?
The canonical SMILES for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate is C/C(=C\CCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate?
The InChIKey is YMVZMSVUGONFJD-FVTDVRKVSA-N. The full InChI is InChI=1S/C28H52O7/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(32)35-19-25(31)28(34)27(33)24(30)18-29/h16,20-22,24,27-30,33-34H,6-15,17-19H2,1-5H3/b23-16+/t21?,22?,24-,27+,28+/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate?
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate has a molecular weight of 500.72 g/mol, XLogP of 4.34, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate is sourced from PubChem (CID 89051937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).