1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene

C37H40O5 — CID 11786349

IUPAC1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
SMILESC=CC(OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=C)COCc1ccccc1
InChIInChI=1S/C37H40O5/c1-4-35(40-26-33-20-22-34(38-3)23-21-33)37(42-28-32-18-12-7-13-19-32)36(41-27-31-16-10-6-11-17-31)29(2)24-39-25-30-14-8-5-9-15-30/h4-23,35-37H,1-2,24-28H2,3H3/t35?,36-,37-/m1/s1
InChIKeyHRRZAKLZOJZAAX-DNWMJQEOSA-N
MW564.72 g/mol
LogP7.71
Rot. Bonds18

About 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene

1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene (PubChem CID 11786349) has the molecular formula C37H40O5 and a molecular weight of 564.72 g/mol. Its IUPAC name is 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
PubChem CID11786349
Molecular FormulaC37H40O5
Molecular Weight564.72 g/mol
Exact Mass564.29
IUPAC Name1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
SMILESC=CC(OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=C)COCc1ccccc1
InChIInChI=1S/C37H40O5/c1-4-35(40-26-33-20-22-34(38-3)23-21-33)37(42-28-32-18-12-7-13-19-32)36(41-27-31-16-10-6-11-17-31)29(2)24-39-25-30-14-8-5-9-15-30/h4-23,35-37H,1-2,24-28H2,3H3/t35?,36-,37-/m1/s1
InChIKeyHRRZAKLZOJZAAX-DNWMJQEOSA-N
XLogP7.71
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene
CID 10555079
methyl (4R,5R)-2-diazo-4-[(4-methoxyphenyl)methoxy]-3-oxo-5-(phenylmethoxymethyl)hept-6-enoate
CID 135415159
(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium
CID 54678981
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
CID 23244262
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene (CID 11786349) is 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene is C=CC(OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=C)COCc1ccccc1.
What is the InChIKey of 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is HRRZAKLZOJZAAX-DNWMJQEOSA-N. The full InChI is InChI=1S/C37H40O5/c1-4-35(40-26-33-20-22-34(38-3)23-21-33)37(42-28-32-18-12-7-13-19-32)36(41-27-31-16-10-6-11-17-31)29(2)24-39-25-30-14-8-5-9-15-30/h4-23,35-37H,1-2,24-28H2,3H3/t35?,36-,37-/m1/s1.
What are the key properties of 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene?
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 564.72 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 11786349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).