methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate

C33H34O7 — CID 69382156

IUPACmethyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
SMILESCOC(=O)c1c2cccccc-2c(Cc2ccccc2)c1Cc1ccc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C33H34O7/c1-19-13-14-21(16-24(19)32-31(37)30(36)29(35)27(18-34)40-32)17-26-25(15-20-9-5-3-6-10-20)22-11-7-4-8-12-23(22)28(26)33(38)39-2/h3-14,16,27,29-32,34-37H,15,17-18H2,1-2H3/t27-,29-,30+,31+,32+/m1/s1
InChIKeyXADJBZLKSRQJCI-AIXQGADWSA-N
MW542.63 g/mol
LogP3.58
Rot. Bonds7

About methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate

methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate (PubChem CID 69382156) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
PubChem CID69382156
Molecular FormulaC33H34O7
Molecular Weight542.63 g/mol
Exact Mass542.23
IUPAC Namemethyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
SMILESCOC(=O)c1c2cccccc-2c(Cc2ccccc2)c1Cc1ccc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C33H34O7/c1-19-13-14-21(16-24(19)32-31(37)30(36)29(35)27(18-34)40-32)17-26-25(15-20-9-5-3-6-10-20)22-11-7-4-8-12-23(22)28(26)33(38)39-2/h3-14,16,27,29-32,34-37H,15,17-18H2,1-2H3/t27-,29-,30+,31+,32+/m1/s1
InChIKeyXADJBZLKSRQJCI-AIXQGADWSA-N
XLogP3.58
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The IUPAC name of methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate (CID 69382156) is methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate is COC(=O)c1c2cccccc-2c(Cc2ccccc2)c1Cc1ccc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The InChIKey is XADJBZLKSRQJCI-AIXQGADWSA-N. The full InChI is InChI=1S/C33H34O7/c1-19-13-14-21(16-24(19)32-31(37)30(36)29(35)27(18-34)40-32)17-26-25(15-20-9-5-3-6-10-20)22-11-7-4-8-12-23(22)28(26)33(38)39-2/h3-14,16,27,29-32,34-37H,15,17-18H2,1-2H3/t27-,29-,30+,31+,32+/m1/s1.
What are the key properties of methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate is sourced from PubChem (CID 69382156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).