methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate

C27H46N2O7 — CID 170222580

IUPACmethyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
SMILESCCC1OC(n2ccc(=O)[nH]c2=O)C(OCCCCCCCCCCCCCCCC(=O)OC)C1O
InChIInChI=1S/C27H46N2O7/c1-3-21-24(32)25(26(36-21)29-19-18-22(30)28-27(29)33)35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(31)34-2/h18-19,21,24-26,32H,3-17,20H2,1-2H3,(H,28,30,33)
InChIKeyQQIQQYCFHGFIDR-UHFFFAOYSA-N
MW510.67 g/mol
LogP4.22
Rot. Bonds19

About methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate

methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate (PubChem CID 170222580) has the molecular formula C27H46N2O7 and a molecular weight of 510.67 g/mol. Its IUPAC name is methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate.

Molecular Properties

Compound Namemethyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
PubChem CID170222580
Molecular FormulaC27H46N2O7
Molecular Weight510.67 g/mol
Exact Mass510.33
IUPAC Namemethyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
SMILESCCC1OC(n2ccc(=O)[nH]c2=O)C(OCCCCCCCCCCCCCCCC(=O)OC)C1O
InChIInChI=1S/C27H46N2O7/c1-3-21-24(32)25(26(36-21)29-19-18-22(30)28-27(29)33)35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(31)34-2/h18-19,21,24-26,32H,3-17,20H2,1-2H3,(H,28,30,33)
InChIKeyQQIQQYCFHGFIDR-UHFFFAOYSA-N
XLogP4.22
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate with MolForge

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Related Compounds

methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
CID 169033931
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
[(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
1-[4-hydroxy-5-(methoxymethyl)-3-pent-4-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 58969828
2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 123828060
1-[(2R,3R,4R,5R)-3-hex-5-enoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487348

Frequently Asked Questions

What is the IUPAC name of methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate?
The IUPAC name of methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate (CID 170222580) is methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate.
What is the SMILES notation for methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate?
The canonical SMILES for methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate is CCC1OC(n2ccc(=O)[nH]c2=O)C(OCCCCCCCCCCCCCCCC(=O)OC)C1O.
What is the InChIKey of methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate?
The InChIKey is QQIQQYCFHGFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O7/c1-3-21-24(32)25(26(36-21)29-19-18-22(30)28-27(29)33)35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(31)34-2/h18-19,21,24-26,32H,3-17,20H2,1-2H3,(H,28,30,33).
What are the key properties of methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate?
methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate has a molecular weight of 510.67 g/mol, XLogP of 4.22, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate is sourced from PubChem (CID 170222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).