methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate

C29H40O7 — CID 10885595

IUPACmethyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate
SMILESCOCO[C@@H](C/C=C/[C@@H](CCC[C@H](C)OCc1ccccc1)OCc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C29H40O7/c1-23(34-20-24-11-6-5-7-12-24)10-8-13-27(35-21-25-16-18-26(32-3)19-17-25)14-9-15-28(29(30)33-4)36-22-31-2/h5-7,9,11-12,14,16-19,23,27-28H,8,10,13,15,20-22H2,1-4H3/b14-9+/t23-,27+,28-/m0/s1
InChIKeyVUFSQHGJQZBLKA-ZPHJJVGBSA-N
MW500.63 g/mol
LogP5.46
Rot. Bonds18

About methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate

methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate (PubChem CID 10885595) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate
PubChem CID10885595
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Namemethyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate
SMILESCOCO[C@@H](C/C=C/[C@@H](CCC[C@H](C)OCc1ccccc1)OCc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C29H40O7/c1-23(34-20-24-11-6-5-7-12-24)10-8-13-27(35-21-25-16-18-26(32-3)19-17-25)14-9-15-28(29(30)33-4)36-22-31-2/h5-7,9,11-12,14,16-19,23,27-28H,8,10,13,15,20-22H2,1-4H3/b14-9+/t23-,27+,28-/m0/s1
InChIKeyVUFSQHGJQZBLKA-ZPHJJVGBSA-N
XLogP5.46
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate with MolForge

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Related Compounds

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CID 11732882
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CID 142701861
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
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(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal
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CID 102142229
(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
CID 71504858
benzyl N-[3-(methoxymethoxy)butyl]carbamate
CID 173199640
N-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-oxooctanamide
CID 145473731
(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-2-one
CID 101412939
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
CID 102479875
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate?
The IUPAC name of methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate (CID 10885595) is methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate.
What is the SMILES notation for methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate?
The canonical SMILES for methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate is COCO[C@@H](C/C=C/[C@@H](CCC[C@H](C)OCc1ccccc1)OCc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate?
The InChIKey is VUFSQHGJQZBLKA-ZPHJJVGBSA-N. The full InChI is InChI=1S/C29H40O7/c1-23(34-20-24-11-6-5-7-12-24)10-8-13-27(35-21-25-16-18-26(32-3)19-17-25)14-9-15-28(29(30)33-4)36-22-31-2/h5-7,9,11-12,14,16-19,23,27-28H,8,10,13,15,20-22H2,1-4H3/b14-9+/t23-,27+,28-/m0/s1.
What are the key properties of methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate?
methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate has a molecular weight of 500.63 g/mol, XLogP of 5.46, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate is sourced from PubChem (CID 10885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).