10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid

C37H47NO8 — CID 176754703

IUPAC10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
SMILESCOc1ccc(C(OC[C@@H]2CN(C(=O)CCCCCCCCC(=O)O)C[C@@H](CO)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H47NO8/c1-43-31-20-16-29(17-21-31)37(28-12-8-7-9-13-28,30-18-22-32(44-2)23-19-30)45-27-34-25-38(24-33(26-39)46-34)35(40)14-10-5-3-4-6-11-15-36(41)42/h7-9,12-13,16-23,33-34,39H,3-6,10-11,14-15,24-27H2,1-2H3,(H,41,42)/t33-,34-/m0/s1
InChIKeyYDAYRIXPSZJEAW-HEVIKAOCSA-N
MW633.78 g/mol
LogP5.81
Rot. Bonds18

About 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid

10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid (PubChem CID 176754703) has the molecular formula C37H47NO8 and a molecular weight of 633.78 g/mol. Its IUPAC name is 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
PubChem CID176754703
Molecular FormulaC37H47NO8
Molecular Weight633.78 g/mol
Exact Mass633.33
IUPAC Name10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
SMILESCOc1ccc(C(OC[C@@H]2CN(C(=O)CCCCCCCCC(=O)O)C[C@@H](CO)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H47NO8/c1-43-31-20-16-29(17-21-31)37(28-12-8-7-9-13-28,30-18-22-32(44-2)23-19-30)45-27-34-25-38(24-33(26-39)46-34)35(40)14-10-5-3-4-6-11-15-36(41)42/h7-9,12-13,16-23,33-34,39H,3-6,10-11,14-15,24-27H2,1-2H3,(H,41,42)/t33-,34-/m0/s1
InChIKeyYDAYRIXPSZJEAW-HEVIKAOCSA-N
XLogP5.81
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid with MolForge

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Related Compounds

10-[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]decanal
CID 176754642
4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 145481231
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 157098843
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 159837849
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;ethane
CID 91121752
10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal
CID 176754653
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
(5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-one
CID 10786507

Frequently Asked Questions

What is the IUPAC name of 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid?
The IUPAC name of 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid (CID 176754703) is 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid.
What is the SMILES notation for 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid?
The canonical SMILES for 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid is COc1ccc(C(OC[C@@H]2CN(C(=O)CCCCCCCCC(=O)O)C[C@@H](CO)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid?
The InChIKey is YDAYRIXPSZJEAW-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H47NO8/c1-43-31-20-16-29(17-21-31)37(28-12-8-7-9-13-28,30-18-22-32(44-2)23-19-30)45-27-34-25-38(24-33(26-39)46-34)35(40)14-10-5-3-4-6-11-15-36(41)42/h7-9,12-13,16-23,33-34,39H,3-6,10-11,14-15,24-27H2,1-2H3,(H,41,42)/t33-,34-/m0/s1.
What are the key properties of 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid?
10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid has a molecular weight of 633.78 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid is sourced from PubChem (CID 176754703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).