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

C38H70O11P2 — CID 157061822

IUPAC2-[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
SMILESCc1c(C)c2c(c(C)c1OP(=O)(O)OCCOCCOCCOP(=O)(O)OC(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C38H70O11P2/c1-28(2)14-11-15-30(5)16-12-17-31(6)18-13-20-38(10)21-19-35-34(9)36(32(7)33(8)37(35)47-38)49-51(41,42)46-27-25-44-23-22-43-24-26-45-50(39,40)48-29(3)4/h28-31H,11-27H2,1-10H3,(H,39,40)(H,41,42)/t30-,31-,38+/m1/s1
InChIKeyITWRQMWBODBBEQ-HFLUPYTBSA-N
MW764.91 g/mol
LogP10.21
Rot. Bonds27

About 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

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 (PubChem CID 157061822) has the molecular formula C38H70O11P2 and a molecular weight of 764.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157061822
Molecular FormulaC38H70O11P2
Molecular Weight764.91 g/mol
Exact Mass764.44
IUPAC Name2-[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
SMILESCc1c(C)c2c(c(C)c1OP(=O)(O)OCCOCCOCCOP(=O)(O)OC(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C38H70O11P2/c1-28(2)14-11-15-30(5)16-12-17-31(6)18-13-20-38(10)21-19-35-34(9)36(32(7)33(8)37(35)47-38)49-51(41,42)46-27-25-44-23-22-43-24-26-45-50(39,40)48-29(3)4/h28-31H,11-27H2,1-10H3,(H,39,40)(H,41,42)/t30-,31-,38+/m1/s1
InChIKeyITWRQMWBODBBEQ-HFLUPYTBSA-N
XLogP10.21
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 53468605
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
(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
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
[(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
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-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)c2c(c(C)c1OP(=O)(O)OCCOCCOCCOP(=O)(O)OC(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 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?
The InChIKey is ITWRQMWBODBBEQ-HFLUPYTBSA-N. The full InChI is InChI=1S/C38H70O11P2/c1-28(2)14-11-15-30(5)16-12-17-31(6)18-13-20-38(10)21-19-35-34(9)36(32(7)33(8)37(35)47-38)49-51(41,42)46-27-25-44-23-22-43-24-26-45-50(39,40)48-29(3)4/h28-31H,11-27H2,1-10H3,(H,39,40)(H,41,42)/t30-,31-,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 764.91 g/mol, XLogP of 10.21, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).