1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene

C29H32O4 — CID 59434259

IUPAC1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene
SMILESCOc1ccc(COCC2=CC[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C29H32O4/c1-30-27-15-12-25(13-16-27)19-31-21-26-14-17-29(33-20-24-10-6-3-7-11-24)28(26)22-32-18-23-8-4-2-5-9-23/h2-16,28-29H,17-22H2,1H3/t28-,29-/m0/s1
InChIKeyGNPRQPSUIHOLTN-VMPREFPWSA-N
MW444.57 g/mol
LogP5.96
Rot. Bonds12

About 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene

1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene (PubChem CID 59434259) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene
PubChem CID59434259
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene
SMILESCOc1ccc(COCC2=CC[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C29H32O4/c1-30-27-15-12-25(13-16-27)19-31-21-26-14-17-29(33-20-24-10-6-3-7-11-24)28(26)22-32-18-23-8-4-2-5-9-23/h2-16,28-29H,17-22H2,1H3/t28-,29-/m0/s1
InChIKeyGNPRQPSUIHOLTN-VMPREFPWSA-N
XLogP5.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-[(1S,2R)-3-[(4-methoxyphenyl)methoxymethyl]-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]-dimethylsilane;(1S,2R)-3-[(4-methoxyphenyl)methoxymethyl]-2-(phenylmethoxymethyl)cyclopent-3-en-1-ol
CID 161428781
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene?
The IUPAC name of 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene (CID 59434259) is 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene is COc1ccc(COCC2=CC[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene?
The InChIKey is GNPRQPSUIHOLTN-VMPREFPWSA-N. The full InChI is InChI=1S/C29H32O4/c1-30-27-15-12-25(13-16-27)19-31-21-26-14-17-29(33-20-24-10-6-3-7-11-24)28(26)22-32-18-23-8-4-2-5-9-23/h2-16,28-29H,17-22H2,1H3/t28-,29-/m0/s1.
What are the key properties of 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene?
1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene has a molecular weight of 444.57 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene is sourced from PubChem (CID 59434259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).