2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol

C29H34O6 — CID 72976602

IUPAC2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
SMILESC=CC(OCc1ccccc1)C(O)C(OCc1ccccc1)C(CO)OCc1ccc(OC)cc1
InChIInChI=1S/C29H34O6/c1-3-26(33-19-22-10-6-4-7-11-22)28(31)29(35-21-23-12-8-5-9-13-23)27(18-30)34-20-24-14-16-25(32-2)17-15-24/h3-17,26-31H,1,18-21H2,2H3
InChIKeyXZZWCGSFCJGKSO-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.29
Rot. Bonds15

About 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol

2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol (PubChem CID 72976602) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
PubChem CID72976602
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
SMILESC=CC(OCc1ccccc1)C(O)C(OCc1ccccc1)C(CO)OCc1ccc(OC)cc1
InChIInChI=1S/C29H34O6/c1-3-26(33-19-22-10-6-4-7-11-22)28(31)29(35-21-23-12-8-5-9-13-23)27(18-30)34-20-24-14-16-25(32-2)17-15-24/h3-17,26-31H,1,18-21H2,2H3
InChIKeyXZZWCGSFCJGKSO-UHFFFAOYSA-N
XLogP4.29
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
CID 11786349
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol (CID 72976602) is 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol is C=CC(OCc1ccccc1)C(O)C(OCc1ccccc1)C(CO)OCc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol?
The InChIKey is XZZWCGSFCJGKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-3-26(33-19-22-10-6-4-7-11-22)28(31)29(35-21-23-12-8-5-9-13-23)27(18-30)34-20-24-14-16-25(32-2)17-15-24/h3-17,26-31H,1,18-21H2,2H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol?
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol has a molecular weight of 478.59 g/mol, XLogP of 4.29, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol is sourced from PubChem (CID 72976602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).