[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate

C42H60O6 — CID 11115011

IUPAC[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H60O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41(44)47-33-38(43)34-48-42(35-22-19-18-20-23-35,36-25-29-39(45-2)30-26-36)37-27-31-40(46-3)32-28-37/h18-20,22-23,25-32,38,43H,4-17,21,24,33-34H2,1-3H3/t38-/m1/s1
InChIKeyUFAVERLKYNAXAU-KXQOOQHDSA-N
MW660.94 g/mol
LogP10.18
Rot. Bonds26

About [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate

[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate (PubChem CID 11115011) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
PubChem CID11115011
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H60O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41(44)47-33-38(43)34-48-42(35-22-19-18-20-23-35,36-25-29-39(45-2)30-26-36)37-27-31-40(46-3)32-28-37/h18-20,22-23,25-32,38,43H,4-17,21,24,33-34H2,1-3H3/t38-/m1/s1
InChIKeyUFAVERLKYNAXAU-KXQOOQHDSA-N
XLogP10.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 19868586
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate
CID 175040335
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate?
The IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate (CID 11115011) is [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate?
The canonical SMILES for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate?
The InChIKey is UFAVERLKYNAXAU-KXQOOQHDSA-N. The full InChI is InChI=1S/C42H60O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41(44)47-33-38(43)34-48-42(35-22-19-18-20-23-35,36-25-29-39(45-2)30-26-36)37-27-31-40(46-3)32-28-37/h18-20,22-23,25-32,38,43H,4-17,21,24,33-34H2,1-3H3/t38-/m1/s1.
What are the key properties of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate?
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate has a molecular weight of 660.94 g/mol, XLogP of 10.18, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 11115011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).