hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate

C31H50N2O7 — CID 59053093

IUPAChexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2
InChIInChI=1S/C31H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-25(34)19-29-21-30(37)18-24(40-27(30)31(29,38)22-29)33-20-23(2)26(35)32-28(33)36/h20,24,27,37-38H,3-19,21-22H2,1-2H3,(H,32,35,36)/t24-,27?,29-,30-,31+/m1/s1
InChIKeyFOVVUAQTMHUXGF-HRXODDCPSA-N
MW562.75 g/mol
LogP4.80
Rot. Bonds18

About hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate

hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate (PubChem CID 59053093) has the molecular formula C31H50N2O7 and a molecular weight of 562.75 g/mol. Its IUPAC name is hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate.

Molecular Properties

Compound Namehexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
PubChem CID59053093
Molecular FormulaC31H50N2O7
Molecular Weight562.75 g/mol
Exact Mass562.36
IUPAC Namehexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2
InChIInChI=1S/C31H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-25(34)19-29-21-30(37)18-24(40-27(30)31(29,38)22-29)33-20-23(2)26(35)32-28(33)36/h20,24,27,37-38H,3-19,21-22H2,1-2H3,(H,32,35,36)/t24-,27?,29-,30-,31+/m1/s1
InChIKeyFOVVUAQTMHUXGF-HRXODDCPSA-N
XLogP4.80
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate with MolForge

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Related Compounds

decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
CID 140867480
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The IUPAC name of hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate (CID 59053093) is hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate.
What is the SMILES notation for hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The canonical SMILES for hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate is CCCCCCCCCCCCCCCCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2.
What is the InChIKey of hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The InChIKey is FOVVUAQTMHUXGF-HRXODDCPSA-N. The full InChI is InChI=1S/C31H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-25(34)19-29-21-30(37)18-24(40-27(30)31(29,38)22-29)33-20-23(2)26(35)32-28(33)36/h20,24,27,37-38H,3-19,21-22H2,1-2H3,(H,32,35,36)/t24-,27?,29-,30-,31+/m1/s1.
What are the key properties of hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate has a molecular weight of 562.75 g/mol, XLogP of 4.80, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate is sourced from PubChem (CID 59053093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).