[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate

C30H31NO11 — CID 132507378

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C30H31NO11/c1-16(32)38-15-25-27(39-17(2)33)28(40-18(3)34)29(41-19(4)35)30(42-25)31-24-9-7-6-8-22(24)23(14-26(31)36)20-10-12-21(37-5)13-11-20/h6-14,25,27-30H,15H2,1-5H3/t25-,27-,28+,29-,30-/m1/s1
InChIKeySULKDZPFWLBYAL-LXRLAABLSA-N
MW581.57 g/mol
LogP2.93
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 132507378) has the molecular formula C30H31NO11 and a molecular weight of 581.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
PubChem CID132507378
Molecular FormulaC30H31NO11
Molecular Weight581.57 g/mol
Exact Mass581.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C30H31NO11/c1-16(32)38-15-25-27(39-17(2)33)28(40-18(3)34)29(41-19(4)35)30(42-25)31-24-9-7-6-8-22(24)23(14-26(31)36)20-10-12-21(37-5)13-11-20/h6-14,25,27-30H,15H2,1-5H3/t25-,27-,28+,29-,30-/m1/s1
InChIKeySULKDZPFWLBYAL-LXRLAABLSA-N
XLogP2.93
TPSA145.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate
CID 71714138
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
CID 139235567
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 3005847
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate (CID 132507378) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate is COc1ccc(-c2cc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is SULKDZPFWLBYAL-LXRLAABLSA-N. The full InChI is InChI=1S/C30H31NO11/c1-16(32)38-15-25-27(39-17(2)33)28(40-18(3)34)29(41-19(4)35)30(42-25)31-24-9-7-6-8-22(24)23(14-26(31)36)20-10-12-21(37-5)13-11-20/h6-14,25,27-30H,15H2,1-5H3/t25-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 581.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 132507378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).