[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate

C32H35NO12 — CID 164679272

IUPAC[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(CO[C@@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)c3cc(OC)ccc3n2)cc1
InChIInChI=1S/C32H35NO12/c1-17(34)40-16-28-29(42-18(2)35)30(43-19(3)36)31(44-20(4)37)32(45-28)41-15-22-13-27(21-7-9-23(38-5)10-8-21)33-26-12-11-24(39-6)14-25(22)26/h7-14,28-32H,15-16H2,1-6H3/t28?,29-,30-,31?,32+/m0/s1
InChIKeyFHOOWCQUHKDIDW-ZYZOFLKDSA-N
MW625.63 g/mol
LogP3.52
Rot. Bonds11

About [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate

[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 164679272) has the molecular formula C32H35NO12 and a molecular weight of 625.63 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID164679272
Molecular FormulaC32H35NO12
Molecular Weight625.63 g/mol
Exact Mass625.22
IUPAC Name[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(CO[C@@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)c3cc(OC)ccc3n2)cc1
InChIInChI=1S/C32H35NO12/c1-17(34)40-16-28-29(42-18(2)35)30(43-19(3)36)31(44-20(4)37)32(45-28)41-15-22-13-27(21-7-9-23(38-5)10-8-21)33-26-12-11-24(39-6)14-25(22)26/h7-14,28-32H,15-16H2,1-6H3/t28?,29-,30-,31?,32+/m0/s1
InChIKeyFHOOWCQUHKDIDW-ZYZOFLKDSA-N
XLogP3.52
TPSA155.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 164679272) is [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate is COc1ccc(-c2cc(CO[C@@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)c3cc(OC)ccc3n2)cc1.
What is the InChIKey of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is FHOOWCQUHKDIDW-ZYZOFLKDSA-N. The full InChI is InChI=1S/C32H35NO12/c1-17(34)40-16-28-29(42-18(2)35)30(43-19(3)36)31(44-20(4)37)32(45-28)41-15-22-13-27(21-7-9-23(38-5)10-8-21)33-26-12-11-24(39-6)14-25(22)26/h7-14,28-32H,15-16H2,1-6H3/t28?,29-,30-,31?,32+/m0/s1.
What are the key properties of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate?
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 625.63 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164679272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).