5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol

C37H38O7 — CID 90818119

IUPAC5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol
SMILESCCOc1ccc(Cc2cc(C34OC5C(CO)(O3)C5(O)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C37H38O7/c1-3-40-31-18-15-26(16-19-31)20-29-21-30(17-14-25(29)2)37-33(42-23-28-12-8-5-9-13-28)32(41-22-27-10-6-4-7-11-27)36(39)34(43-37)35(36,24-38)44-37/h4-19,21,32-34,38-39H,3,20,22-24H2,1-2H3
InChIKeyNPSOBNOFKJUZAS-UHFFFAOYSA-N
MW594.70 g/mol
LogP5.21
Rot. Bonds12

About 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol

5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol (PubChem CID 90818119) has the molecular formula C37H38O7 and a molecular weight of 594.70 g/mol. Its IUPAC name is 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol.

Molecular Properties

Compound Name5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol
PubChem CID90818119
Molecular FormulaC37H38O7
Molecular Weight594.70 g/mol
Exact Mass594.26
IUPAC Name5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol
SMILESCCOc1ccc(Cc2cc(C34OC5C(CO)(O3)C5(O)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C37H38O7/c1-3-40-31-18-15-26(16-19-31)20-29-21-30(17-14-25(29)2)37-33(42-23-28-12-8-5-9-13-28)32(41-22-27-10-6-4-7-11-27)36(39)34(43-37)35(36,24-38)44-37/h4-19,21,32-34,38-39H,3,20,22-24H2,1-2H3
InChIKeyNPSOBNOFKJUZAS-UHFFFAOYSA-N
XLogP5.21
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol with MolForge

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Related Compounds

[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 59226806
1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone
CID 144812569
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 68547337
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998
(3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 142416430
2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
CID 118377944
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol?
The IUPAC name of 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol (CID 90818119) is 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol.
What is the SMILES notation for 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol?
The canonical SMILES for 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol is CCOc1ccc(Cc2cc(C34OC5C(CO)(O3)C5(O)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1.
What is the InChIKey of 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol?
The InChIKey is NPSOBNOFKJUZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O7/c1-3-40-31-18-15-26(16-19-31)20-29-21-30(17-14-25(29)2)37-33(42-23-28-12-8-5-9-13-28)32(41-22-27-10-6-4-7-11-27)36(39)34(43-37)35(36,24-38)44-37/h4-19,21,32-34,38-39H,3,20,22-24H2,1-2H3.
What are the key properties of 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol?
5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol has a molecular weight of 594.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxatricyclo[3.2.1.02,7]octan-2-ol is sourced from PubChem (CID 90818119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).