methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate

C33H35NO8 — CID 135017326

IUPACmethyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])CC=CC2C1O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C33H35NO8/c1-38-32(35)33(34(36)37)19-11-18-27-29(40-21-25-14-7-3-8-15-25)30(41-22-26-16-9-4-10-17-26)28(42-31(27)33)23-39-20-24-12-5-2-6-13-24/h2-18,27-31H,19-23H2,1H3/t27?,28-,29-,30-,31?,33?/m1/s1
InChIKeyJVZBPAHJZARNSN-FUTVCWQBSA-N
MW573.64 g/mol
LogP4.91
Rot. Bonds12

About methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate

methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate (PubChem CID 135017326) has the molecular formula C33H35NO8 and a molecular weight of 573.64 g/mol. Its IUPAC name is methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate
PubChem CID135017326
Molecular FormulaC33H35NO8
Molecular Weight573.64 g/mol
Exact Mass573.24
IUPAC Namemethyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])CC=CC2C1O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C33H35NO8/c1-38-32(35)33(34(36)37)19-11-18-27-29(40-21-25-14-7-3-8-15-25)30(41-22-26-16-9-4-10-17-26)28(42-31(27)33)23-39-20-24-12-5-2-6-13-24/h2-18,27-31H,19-23H2,1H3/t27?,28-,29-,30-,31?,33?/m1/s1
InChIKeyJVZBPAHJZARNSN-FUTVCWQBSA-N
XLogP4.91
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate (CID 135017326) is methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate is COC(=O)C1([N+](=O)[O-])CC=CC2C1O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate?
The InChIKey is JVZBPAHJZARNSN-FUTVCWQBSA-N. The full InChI is InChI=1S/C33H35NO8/c1-38-32(35)33(34(36)37)19-11-18-27-29(40-21-25-14-7-3-8-15-25)30(41-22-26-16-9-4-10-17-26)28(42-31(27)33)23-39-20-24-12-5-2-6-13-24/h2-18,27-31H,19-23H2,1H3/t27?,28-,29-,30-,31?,33?/m1/s1.
What are the key properties of methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate?
methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate has a molecular weight of 573.64 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate is sourced from PubChem (CID 135017326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).