4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate

C42H77O11P — CID 162464267

IUPAC4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate
SMILESCc1c(C)c2c(c(C)c1OCCOCCOCCOCC(O)COP(=O)(O)OCCCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C42H77O11P/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-20-42(8)21-19-39-37(7)40(35(5)36(6)41(39)53-42)50-29-28-48-25-24-47-26-27-49-30-38(44)31-52-54(45,46)51-23-10-9-22-43/h32-34,38,43-44H,9-31H2,1-8H3,(H,45,46)/t33-,34-,38?,42-/m1/s1
InChIKeyIUOCSLLXUACXKY-FQTCQCCWSA-N
MW789.04 g/mol
LogP8.83
Rot. Bonds32

About 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate

4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate (PubChem CID 162464267) has the molecular formula C42H77O11P and a molecular weight of 789.04 g/mol. Its IUPAC name is 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate.

Molecular Properties

Compound Name4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate
PubChem CID162464267
Molecular FormulaC42H77O11P
Molecular Weight789.04 g/mol
Exact Mass788.52
IUPAC Name4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate
SMILESCc1c(C)c2c(c(C)c1OCCOCCOCCOCC(O)COP(=O)(O)OCCCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C42H77O11P/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-20-42(8)21-19-39-37(7)40(35(5)36(6)41(39)53-42)50-29-28-48-25-24-47-26-27-49-30-38(44)31-52-54(45,46)51-23-10-9-22-43/h32-34,38,43-44H,9-31H2,1-8H3,(H,45,46)/t33-,34-,38?,42-/m1/s1
InChIKeyIUOCSLLXUACXKY-FQTCQCCWSA-N
XLogP8.83
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate with MolForge

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Related Compounds

2-[2-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethoxy]ethoxy]ethyl [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] hydrogen phosphate
CID 157061822
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 53468605
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid
CID 66750239
ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate
CID 71540907
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
CID 10143366

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate?
The IUPAC name of 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate (CID 162464267) is 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate.
What is the SMILES notation for 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate?
The canonical SMILES for 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate is Cc1c(C)c2c(c(C)c1OCCOCCOCCOCC(O)COP(=O)(O)OCCCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate?
The InChIKey is IUOCSLLXUACXKY-FQTCQCCWSA-N. The full InChI is InChI=1S/C42H77O11P/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-20-42(8)21-19-39-37(7)40(35(5)36(6)41(39)53-42)50-29-28-48-25-24-47-26-27-49-30-38(44)31-52-54(45,46)51-23-10-9-22-43/h32-34,38,43-44H,9-31H2,1-8H3,(H,45,46)/t33-,34-,38?,42-/m1/s1.
What are the key properties of 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate?
4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate has a molecular weight of 789.04 g/mol, XLogP of 8.83, 32 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl [2-hydroxy-3-[2-[2-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 162464267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).