[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate

C28H46N2O7 — CID 70031758

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)36-20-22-24(32)25(33)27(37-22)30-19-21(2)26(34)29-28(30)35/h10-11,19,22,24-25,27,32-33H,3-9,12-18,20H2,1-2H3,(H,29,34,35)/b11-10-/t22-,24-,25+,27-/m1/s1
InChIKeyVGFVCMJHUMGVSN-MFOADFBQSA-N
MW522.68 g/mol
LogP4.04
Rot. Bonds18

About [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate

[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 70031758) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID70031758
Molecular FormulaC28H46N2O7
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)36-20-22-24(32)25(33)27(37-22)30-19-21(2)26(34)29-28(30)35/h10-11,19,22,24-25,27,32-33H,3-9,12-18,20H2,1-2H3,(H,29,34,35)/b11-10-/t22-,24-,25+,27-/m1/s1
InChIKeyVGFVCMJHUMGVSN-MFOADFBQSA-N
XLogP4.04
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
CID 10256913
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl oct-4-enoate
CID 90975610
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate
CID 174071586
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
CID 101268241

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate (CID 70031758) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is VGFVCMJHUMGVSN-MFOADFBQSA-N. The full InChI is InChI=1S/C28H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)36-20-22-24(32)25(33)27(37-22)30-19-21(2)26(34)29-28(30)35/h10-11,19,22,24-25,27,32-33H,3-9,12-18,20H2,1-2H3,(H,29,34,35)/b11-10-/t22-,24-,25+,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 522.68 g/mol, XLogP of 4.04, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 70031758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).