[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone

C76H65NO16 — CID 87741666

IUPAC[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
SMILESO=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@H](OCc2ccccc2[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C76H65NO16/c78-70(60-40-63(84-44-52-24-8-1-9-25-52)68(88-48-56-32-16-5-17-33-56)64(41-60)85-45-53-26-10-2-11-27-53)75(80)72-67(51-90-73(93-72)58-36-20-7-21-37-58)92-74(91-50-59-38-22-23-39-62(59)77(82)83)76(75,81)71(79)61-42-65(86-46-54-28-12-3-13-29-54)69(89-49-57-34-18-6-19-35-57)66(43-61)87-47-55-30-14-4-15-31-55/h1-43,67,72-74,80-81H,44-51H2/t67-,72-,73?,74-,75+,76+/m1/s1
InChIKeyWYYICBFOTYGZGQ-PTRZOWQMSA-N
MW1248.35 g/mol
LogP13.65
Rot. Bonds27

About [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone

[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone (PubChem CID 87741666) has the molecular formula C76H65NO16 and a molecular weight of 1248.35 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
PubChem CID87741666
Molecular FormulaC76H65NO16
Molecular Weight1248.35 g/mol
Exact Mass1247.43
IUPAC Name[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
SMILESO=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@H](OCc2ccccc2[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C76H65NO16/c78-70(60-40-63(84-44-52-24-8-1-9-25-52)68(88-48-56-32-16-5-17-33-56)64(41-60)85-45-53-26-10-2-11-27-53)75(80)72-67(51-90-73(93-72)58-36-20-7-21-37-58)92-74(91-50-59-38-22-23-39-62(59)77(82)83)76(75,81)71(79)61-42-65(86-46-54-28-12-3-13-29-54)69(89-49-57-34-18-6-19-35-57)66(43-61)87-47-55-30-14-4-15-31-55/h1-43,67,72-74,80-81H,44-51H2/t67-,72-,73?,74-,75+,76+/m1/s1
InChIKeyWYYICBFOTYGZGQ-PTRZOWQMSA-N
XLogP13.65
TPSA210.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.35
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The IUPAC name of [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone (CID 87741666) is [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone.
What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The canonical SMILES for [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone is O=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@H](OCc2ccccc2[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The InChIKey is WYYICBFOTYGZGQ-PTRZOWQMSA-N. The full InChI is InChI=1S/C76H65NO16/c78-70(60-40-63(84-44-52-24-8-1-9-25-52)68(88-48-56-32-16-5-17-33-56)64(41-60)85-45-53-26-10-2-11-27-53)75(80)72-67(51-90-73(93-72)58-36-20-7-21-37-58)92-74(91-50-59-38-22-23-39-62(59)77(82)83)76(75,81)71(79)61-42-65(86-46-54-28-12-3-13-29-54)69(89-49-57-34-18-6-19-35-57)66(43-61)87-47-55-30-14-4-15-31-55/h1-43,67,72-74,80-81H,44-51H2/t67-,72-,73?,74-,75+,76+/m1/s1.
What are the key properties of [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone has a molecular weight of 1248.35 g/mol, XLogP of 13.65, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone is sourced from PubChem (CID 87741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).