[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate

C31H31NO13 — CID 102383058

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1c2c(c(-c3ccccc3)c(=O)n1C)C(=O)C=CC2=O
InChIInChI=1S/C31H31NO13/c1-15(33)41-14-23(42-16(2)34)28(43-17(3)35)30(45-19(5)37)29(44-18(4)36)27-26-22(39)13-12-21(38)25(26)24(31(40)32(27)6)20-10-8-7-9-11-20/h7-13,23,28-30H,14H2,1-6H3/t23-,28-,29-,30-/m1/s1
InChIKeyBKCFUWWSTPOPHV-KVKKZVFNSA-N
MW625.58 g/mol
LogP1.95
Rot. Bonds11

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate (PubChem CID 102383058) has the molecular formula C31H31NO13 and a molecular weight of 625.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
PubChem CID102383058
Molecular FormulaC31H31NO13
Molecular Weight625.58 g/mol
Exact Mass625.18
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1c2c(c(-c3ccccc3)c(=O)n1C)C(=O)C=CC2=O
InChIInChI=1S/C31H31NO13/c1-15(33)41-14-23(42-16(2)34)28(43-17(3)35)30(45-19(5)37)29(44-18(4)36)27-26-22(39)13-12-21(38)25(26)24(31(40)32(27)6)20-10-8-7-9-11-20/h7-13,23,28-30H,14H2,1-6H3/t23-,28-,29-,30-/m1/s1
InChIKeyBKCFUWWSTPOPHV-KVKKZVFNSA-N
XLogP1.95
TPSA187.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate
CID 101188159
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579899
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579900
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 10973230
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
CID 100935624

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate (CID 102383058) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1c2c(c(-c3ccccc3)c(=O)n1C)C(=O)C=CC2=O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate?
The InChIKey is BKCFUWWSTPOPHV-KVKKZVFNSA-N. The full InChI is InChI=1S/C31H31NO13/c1-15(33)41-14-23(42-16(2)34)28(43-17(3)35)30(45-19(5)37)29(44-18(4)36)27-26-22(39)13-12-21(38)25(26)24(31(40)32(27)6)20-10-8-7-9-11-20/h7-13,23,28-30H,14H2,1-6H3/t23-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate has a molecular weight of 625.58 g/mol, XLogP of 1.95, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate is sourced from PubChem (CID 102383058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).