5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H36N2O12 — CID 70603358

IUPAC5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C28H36N2O12/c1-14-20(26(35)39-11-12-40-28-25(34)24(33)23(32)19(13-31)42-28)22(17-9-5-6-10-18(17)30(37)38)21(15(2)29-14)27(36)41-16-7-3-4-8-16/h5-6,9-10,16,19,22-25,28-29,31-34H,3-4,7-8,11-13H2,1-2H3/t19-,22?,23-,24+,25-,28+/m1/s1
InChIKeySBBXWVBIFRVKRQ-WRNNRKCKSA-N
MW592.60 g/mol
LogP0.68
Rot. Bonds10

About 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70603358) has the molecular formula C28H36N2O12 and a molecular weight of 592.60 g/mol. Its IUPAC name is 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70603358
Molecular FormulaC28H36N2O12
Molecular Weight592.60 g/mol
Exact Mass592.23
IUPAC Name5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C28H36N2O12/c1-14-20(26(35)39-11-12-40-28-25(34)24(33)23(32)19(13-31)42-28)22(17-9-5-6-10-18(17)30(37)38)21(15(2)29-14)27(36)41-16-7-3-4-8-16/h5-6,9-10,16,19,22-25,28-29,31-34H,3-4,7-8,11-13H2,1-2H3/t19-,22?,23-,24+,25-,28+/m1/s1
InChIKeySBBXWVBIFRVKRQ-WRNNRKCKSA-N
XLogP0.68
TPSA207.15 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70603358) is 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC2CCCC2)=C(C)N1.
What is the InChIKey of 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SBBXWVBIFRVKRQ-WRNNRKCKSA-N. The full InChI is InChI=1S/C28H36N2O12/c1-14-20(26(35)39-11-12-40-28-25(34)24(33)23(32)19(13-31)42-28)22(17-9-5-6-10-18(17)30(37)38)21(15(2)29-14)27(36)41-16-7-3-4-8-16/h5-6,9-10,16,19,22-25,28-29,31-34H,3-4,7-8,11-13H2,1-2H3/t19-,22?,23-,24+,25-,28+/m1/s1.
What are the key properties of 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 592.60 g/mol, XLogP of 0.68, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70603358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).