methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate

C34H36O12 — CID 58786103

IUPACmethyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(OC)c([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)cc2cccccc1-2
InChIInChI=1S/C34H36O12/c1-18(35)42-17-28-31(43-19(2)36)33(45-21(4)38)32(44-20(3)37)30(46-28)26-15-22(12-13-27(26)40-5)14-24-16-23-10-8-7-9-11-25(23)29(24)34(39)41-6/h7-13,15-16,28,30-33H,14,17H2,1-6H3/t28-,30+,31-,32+,33+/m1/s1
InChIKeyVGIKNHKFKOGTLD-AGLXMARUSA-N
MW636.65 g/mol
LogP3.98
Rot. Bonds10

About methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate

methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate (PubChem CID 58786103) has the molecular formula C34H36O12 and a molecular weight of 636.65 g/mol. Its IUPAC name is methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
PubChem CID58786103
Molecular FormulaC34H36O12
Molecular Weight636.65 g/mol
Exact Mass636.22
IUPAC Namemethyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(OC)c([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)cc2cccccc1-2
InChIInChI=1S/C34H36O12/c1-18(35)42-17-28-31(43-19(2)36)33(45-21(4)38)32(44-20(3)37)30(46-28)26-15-22(12-13-27(26)40-5)14-24-16-23-10-8-7-9-11-25(23)29(24)34(39)41-6/h7-13,15-16,28,30-33H,14,17H2,1-6H3/t28-,30+,31-,32+,33+/m1/s1
InChIKeyVGIKNHKFKOGTLD-AGLXMARUSA-N
XLogP3.98
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69259937
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate
CID 58843443
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 71057680
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The IUPAC name of methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate (CID 58786103) is methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The canonical SMILES for methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate is COC(=O)c1c(Cc2ccc(OC)c([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)cc2cccccc1-2.
What is the InChIKey of methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
The InChIKey is VGIKNHKFKOGTLD-AGLXMARUSA-N. The full InChI is InChI=1S/C34H36O12/c1-18(35)42-17-28-31(43-19(2)36)33(45-21(4)38)32(44-20(3)37)30(46-28)26-15-22(12-13-27(26)40-5)14-24-16-23-10-8-7-9-11-25(23)29(24)34(39)41-6/h7-13,15-16,28,30-33H,14,17H2,1-6H3/t28-,30+,31-,32+,33+/m1/s1.
What are the key properties of methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate?
methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate has a molecular weight of 636.65 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate is sourced from PubChem (CID 58786103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).