[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

C44H39NO8 — CID 135060914

IUPAC[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccccc3)O[C@@H](COCc3ccccc3)O[C@H]2COCc2ccccc2)=C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C44H39NO8/c46-43(35-21-24-38(25-22-35)45(47)48)51-40-27-37(23-26-39(40)34-17-9-3-10-18-34)44(36-19-11-4-12-20-36)41(30-49-28-32-13-5-1-6-14-32)52-42(53-44)31-50-29-33-15-7-2-8-16-33/h1-22,24-25,27,41-42H,23,26,28-31H2/t41-,42-,44+/m0/s1
InChIKeyPBJZNMZKYVOVSP-PEKCXUPYSA-N
MW709.80 g/mol
LogP8.95
Rot. Bonds14

About [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate (PubChem CID 135060914) has the molecular formula C44H39NO8 and a molecular weight of 709.80 g/mol. Its IUPAC name is [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
PubChem CID135060914
Molecular FormulaC44H39NO8
Molecular Weight709.80 g/mol
Exact Mass709.27
IUPAC Name[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccccc3)O[C@@H](COCc3ccccc3)O[C@H]2COCc2ccccc2)=C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C44H39NO8/c46-43(35-21-24-38(25-22-35)45(47)48)51-40-27-37(23-26-39(40)34-17-9-3-10-18-34)44(36-19-11-4-12-20-36)41(30-49-28-32-13-5-1-6-14-32)52-42(53-44)31-50-29-33-15-7-2-8-16-33/h1-22,24-25,27,41-42H,23,26,28-31H2/t41-,42-,44+/m0/s1
InChIKeyPBJZNMZKYVOVSP-PEKCXUPYSA-N
XLogP8.95
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The IUPAC name of [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate (CID 135060914) is [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The canonical SMILES for [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate is O=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccccc3)O[C@@H](COCc3ccccc3)O[C@H]2COCc2ccccc2)=C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The InChIKey is PBJZNMZKYVOVSP-PEKCXUPYSA-N. The full InChI is InChI=1S/C44H39NO8/c46-43(35-21-24-38(25-22-35)45(47)48)51-40-27-37(23-26-39(40)34-17-9-3-10-18-34)44(36-19-11-4-12-20-36)41(30-49-28-32-13-5-1-6-14-32)52-42(53-44)31-50-29-33-15-7-2-8-16-33/h1-22,24-25,27,41-42H,23,26,28-31H2/t41-,42-,44+/m0/s1.
What are the key properties of [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate has a molecular weight of 709.80 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 135060914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).