[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate

C39H70O8P2 — CID 157475143

IUPAC[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate
SMILESCCOP(C)(=O)C(CCC(=O)Oc1c(C)cc2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)P(=O)(OCC)OCC
InChIInChI=1S/C39H70O8P2/c1-12-43-48(11,41)37(49(42,44-13-2)45-14-3)24-23-36(40)46-38-32(8)28-35-34(33(38)9)25-27-39(10,47-35)26-17-22-31(7)21-16-20-30(6)19-15-18-29(4)5/h28-31,37H,12-27H2,1-11H3
InChIKeyDEGWQQYIGYBUPM-UHFFFAOYSA-N
MW728.93 g/mol
LogP12.05
Rot. Bonds24

About [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate

[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate (PubChem CID 157475143) has the molecular formula C39H70O8P2 and a molecular weight of 728.93 g/mol. Its IUPAC name is [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate.

Molecular Properties

Compound Name[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate
PubChem CID157475143
Molecular FormulaC39H70O8P2
Molecular Weight728.93 g/mol
Exact Mass728.45
IUPAC Name[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate
SMILESCCOP(C)(=O)C(CCC(=O)Oc1c(C)cc2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)P(=O)(OCC)OCC
InChIInChI=1S/C39H70O8P2/c1-12-43-48(11,41)37(49(42,44-13-2)45-14-3)24-23-36(40)46-38-32(8)28-35-34(33(38)9)25-27-39(10,47-35)26-17-22-31(7)21-16-20-30(6)19-15-18-29(4)5/h28-31,37H,12-27H2,1-11H3
InChIKeyDEGWQQYIGYBUPM-UHFFFAOYSA-N
XLogP12.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate?
The IUPAC name of [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate (CID 157475143) is [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate.
What is the SMILES notation for [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate?
The canonical SMILES for [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate is CCOP(C)(=O)C(CCC(=O)Oc1c(C)cc2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)P(=O)(OCC)OCC.
What is the InChIKey of [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate?
The InChIKey is DEGWQQYIGYBUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O8P2/c1-12-43-48(11,41)37(49(42,44-13-2)45-14-3)24-23-36(40)46-38-32(8)28-35-34(33(38)9)25-27-39(10,47-35)26-17-22-31(7)21-16-20-30(6)19-15-18-29(4)5/h28-31,37H,12-27H2,1-11H3.
What are the key properties of [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate?
[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate has a molecular weight of 728.93 g/mol, XLogP of 12.05, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate is sourced from PubChem (CID 157475143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).