(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid

C28H46O8 — CID 154117040

IUPAC(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid
SMILESCC(=CCCC(=O)[C@]1([C@@H](O)C(=O)O)OC(=O)C(O)=C1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H46O8/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(29)28(25(32)26(33)34)24(31)23(30)27(35)36-28/h16,18-20,25,30-32H,6-15,17H2,1-5H3,(H,33,34)/t19?,20?,25-,28-/m0/s1
InChIKeyGJTSTVMGRZGVLO-BASUPEQWSA-N
MW510.67 g/mol
LogP5.79
Rot. Bonds18

About (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid

(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid (PubChem CID 154117040) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid
PubChem CID154117040
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid
SMILESCC(=CCCC(=O)[C@]1([C@@H](O)C(=O)O)OC(=O)C(O)=C1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H46O8/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(29)28(25(32)26(33)34)24(31)23(30)27(35)36-28/h16,18-20,25,30-32H,6-15,17H2,1-5H3,(H,33,34)/t19?,20?,25-,28-/m0/s1
InChIKeyGJTSTVMGRZGVLO-BASUPEQWSA-N
XLogP5.79
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(E)-5,9,13,17-tetramethyl-1-nitrosooctadec-4-ene
CID 88939219
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid (CID 154117040) is (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid is CC(=CCCC(=O)[C@]1([C@@H](O)C(=O)O)OC(=O)C(O)=C1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid?
The InChIKey is GJTSTVMGRZGVLO-BASUPEQWSA-N. The full InChI is InChI=1S/C28H46O8/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(29)28(25(32)26(33)34)24(31)23(30)27(35)36-28/h16,18-20,25,30-32H,6-15,17H2,1-5H3,(H,33,34)/t19?,20?,25-,28-/m0/s1.
What are the key properties of (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid?
(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid has a molecular weight of 510.67 g/mol, XLogP of 5.79, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 154117040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).