[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate

C34H34O16 — CID 163027524

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2C[C@H]2COC(=O)C2=Cc2ccc4c(c2)OCO4)OCO3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H34O16/c1-16(35)40-13-29-30(46-17(2)36)31(47-18(3)37)32(48-19(4)38)34(50-29)49-25-11-28-27(44-15-45-28)10-21(25)9-22-12-41-33(39)23(22)7-20-5-6-24-26(8-20)43-14-42-24/h5-8,10-11,22,29-32,34H,9,12-15H2,1-4H3/t22-,29+,30+,31-,32+,34+/m0/s1
InChIKeyVAYFBSBIQPGZJU-GQXZXJEFSA-N
MW698.63 g/mol
LogP2.40
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163027524) has the molecular formula C34H34O16 and a molecular weight of 698.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID163027524
Molecular FormulaC34H34O16
Molecular Weight698.63 g/mol
Exact Mass698.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2C[C@H]2COC(=O)C2=Cc2ccc4c(c2)OCO4)OCO3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H34O16/c1-16(35)40-13-29-30(46-17(2)36)31(47-18(3)37)32(48-19(4)38)34(50-29)49-25-11-28-27(44-15-45-28)10-21(25)9-22-12-41-33(39)23(22)7-20-5-6-24-26(8-20)43-14-42-24/h5-8,10-11,22,29-32,34H,9,12-15H2,1-4H3/t22-,29+,30+,31-,32+,34+/m0/s1
InChIKeyVAYFBSBIQPGZJU-GQXZXJEFSA-N
XLogP2.40
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 162956169
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 45270075
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124711995

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate (CID 163027524) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2C[C@H]2COC(=O)C2=Cc2ccc4c(c2)OCO4)OCO3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is VAYFBSBIQPGZJU-GQXZXJEFSA-N. The full InChI is InChI=1S/C34H34O16/c1-16(35)40-13-29-30(46-17(2)36)31(47-18(3)37)32(48-19(4)38)34(50-29)49-25-11-28-27(44-15-45-28)10-21(25)9-22-12-41-33(39)23(22)7-20-5-6-24-26(8-20)43-14-42-24/h5-8,10-11,22,29-32,34H,9,12-15H2,1-4H3/t22-,29+,30+,31-,32+,34+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 698.63 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[6-[[(3R)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163027524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).