[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate

C33H34ClNO14 — CID 10233794

IUPAC[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OCc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H34ClNO14/c34-20-12-11-17(13-21(20)35(41)42)14-44-32-26(38)24(36)29(22(46-32)15-43-30(40)18-7-3-1-4-8-18)49-33-27(39)25(37)28-23(47-33)16-45-31(48-28)19-9-5-2-6-10-19/h1-13,22-29,31-33,36-39H,14-16H2/t22-,23-,24-,25-,26-,27-,28-,29-,31?,32-,33-/m1/s1
InChIKeyXBTBBVHPUIHQGL-FOZBBBOBSA-N
MW704.08 g/mol
LogP2.01
Rot. Bonds10

About [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 10233794) has the molecular formula C33H34ClNO14 and a molecular weight of 704.08 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate
PubChem CID10233794
Molecular FormulaC33H34ClNO14
Molecular Weight704.08 g/mol
Exact Mass703.17
IUPAC Name[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OCc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H34ClNO14/c34-20-12-11-17(13-21(20)35(41)42)14-44-32-26(38)24(36)29(22(46-32)15-43-30(40)18-7-3-1-4-8-18)49-33-27(39)25(37)28-23(47-33)16-45-31(48-28)19-9-5-2-6-10-19/h1-13,22-29,31-33,36-39H,14-16H2/t22-,23-,24-,25-,26-,27-,28-,29-,31?,32-,33-/m1/s1
InChIKeyXBTBBVHPUIHQGL-FOZBBBOBSA-N
XLogP2.01
TPSA205.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.08
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate (CID 10233794) is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OCc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is XBTBBVHPUIHQGL-FOZBBBOBSA-N. The full InChI is InChI=1S/C33H34ClNO14/c34-20-12-11-17(13-21(20)35(41)42)14-44-32-26(38)24(36)29(22(46-32)15-43-30(40)18-7-3-1-4-8-18)49-33-27(39)25(37)28-23(47-33)16-45-31(48-28)19-9-5-2-6-10-19/h1-13,22-29,31-33,36-39H,14-16H2/t22-,23-,24-,25-,26-,27-,28-,29-,31?,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 704.08 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(4-chloro-3-nitrophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10233794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).