[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate

C31H38O16 — CID 162936962

IUPAC[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate
SMILESC=Cc1ccc(OC2OC(COC3OCC(COC(C)=O)(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C31H38O16/c1-8-22-9-11-23(12-10-22)45-29-27(43-19(5)35)26(42-18(4)34)25(41-17(3)33)24(46-29)13-38-30-28(44-20(6)36)31(15-40-30,47-21(7)37)14-39-16(2)32/h8-12,24-30H,1,13-15H2,2-7H3
InChIKeyLHFHPDSKRBQSIO-UHFFFAOYSA-N
MW666.63 g/mol
LogP1.40
Rot. Bonds13

About [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate

[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate (PubChem CID 162936962) has the molecular formula C31H38O16 and a molecular weight of 666.63 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate
PubChem CID162936962
Molecular FormulaC31H38O16
Molecular Weight666.63 g/mol
Exact Mass666.22
IUPAC Name[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate
SMILESC=Cc1ccc(OC2OC(COC3OCC(COC(C)=O)(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C31H38O16/c1-8-22-9-11-23(12-10-22)45-29-27(43-19(5)35)26(42-18(4)34)25(41-17(3)33)24(46-29)13-38-30-28(44-20(6)36)31(15-40-30,47-21(7)37)14-39-16(2)32/h8-12,24-30H,1,13-15H2,2-7H3
InChIKeyLHFHPDSKRBQSIO-UHFFFAOYSA-N
XLogP1.40
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11105120
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[3,4,5-triacetyloxy-6-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 56674677
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163120021

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate (CID 162936962) is [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate is C=Cc1ccc(OC2OC(COC3OCC(COC(C)=O)(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate?
The InChIKey is LHFHPDSKRBQSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O16/c1-8-22-9-11-23(12-10-22)45-29-27(43-19(5)35)26(42-18(4)34)25(41-17(3)33)24(46-29)13-38-30-28(44-20(6)36)31(15-40-30,47-21(7)37)14-39-16(2)32/h8-12,24-30H,1,13-15H2,2-7H3.
What are the key properties of [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate?
[3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate has a molecular weight of 666.63 g/mol, XLogP of 1.40, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-[[3,4,5-triacetyloxy-6-(4-ethenylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 162936962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).