[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate

C33H40O6 — CID 11478142

IUPAC[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
SMILESC=CC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC)OC(=O)[C@H](CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H40O6/c1-4-12-31(37-25-28-17-19-29(35-3)20-18-28)30(5-2)39-33(34)32(38-24-27-15-10-7-11-16-27)21-22-36-23-26-13-8-6-9-14-26/h4,6-11,13-20,30-32H,1,5,12,21-25H2,2-3H3/t30-,31-,32+/m1/s1
InChIKeyPBQUEEMMTWLQPR-IWWXRALLSA-N
MW532.68 g/mol
LogP6.67
Rot. Bonds18

About [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate

[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate (PubChem CID 11478142) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
PubChem CID11478142
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
SMILESC=CC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC)OC(=O)[C@H](CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H40O6/c1-4-12-31(37-25-28-17-19-29(35-3)20-18-28)30(5-2)39-33(34)32(38-24-27-15-10-7-11-16-27)21-22-36-23-26-13-8-6-9-14-26/h4,6-11,13-20,30-32H,1,5,12,21-25H2,2-3H3/t30-,31-,32+/m1/s1
InChIKeyPBQUEEMMTWLQPR-IWWXRALLSA-N
XLogP6.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate with MolForge

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Related Compounds

(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
CID 53359239
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
CID 134973540
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
(3R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-3-ol
CID 89257971

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate?
The IUPAC name of [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate (CID 11478142) is [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate.
What is the SMILES notation for [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate?
The canonical SMILES for [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate is C=CC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC)OC(=O)[C@H](CCOCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate?
The InChIKey is PBQUEEMMTWLQPR-IWWXRALLSA-N. The full InChI is InChI=1S/C33H40O6/c1-4-12-31(37-25-28-17-19-29(35-3)20-18-28)30(5-2)39-33(34)32(38-24-27-15-10-7-11-16-27)21-22-36-23-26-13-8-6-9-14-26/h4,6-11,13-20,30-32H,1,5,12,21-25H2,2-3H3/t30-,31-,32+/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate?
[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate has a molecular weight of 532.68 g/mol, XLogP of 6.67, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate is sourced from PubChem (CID 11478142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).