[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate

C22H27NO8 — CID 11407849

IUPAC[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate
SMILESCOc1cc(C(OC)[C@@H]2COC[C@H]2C(O[N+](=O)[O-])c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO8/c1-26-18-10-15(11-19(27-2)22(18)29-4)20(28-3)16-12-30-13-17(16)21(31-23(24)25)14-8-6-5-7-9-14/h5-11,16-17,20-21H,12-13H2,1-4H3/t16-,17-,20?,21?/m1/s1
InChIKeyBOCOTXBMVZCPDX-FBIZOPLVSA-N
MW433.46 g/mol
LogP3.61
Rot. Bonds10

About [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate

[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate (PubChem CID 11407849) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate.

Molecular Properties

Compound Name[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate
PubChem CID11407849
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate
SMILESCOc1cc(C(OC)[C@@H]2COC[C@H]2C(O[N+](=O)[O-])c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO8/c1-26-18-10-15(11-19(27-2)22(18)29-4)20(28-3)16-12-30-13-17(16)21(31-23(24)25)14-8-6-5-7-9-14/h5-11,16-17,20-21H,12-13H2,1-4H3/t16-,17-,20?,21?/m1/s1
InChIKeyBOCOTXBMVZCPDX-FBIZOPLVSA-N
XLogP3.61
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.61
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 [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate?
The IUPAC name of [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate (CID 11407849) is [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate.
What is the SMILES notation for [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate?
The canonical SMILES for [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate is COc1cc(C(OC)[C@@H]2COC[C@H]2C(O[N+](=O)[O-])c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate?
The InChIKey is BOCOTXBMVZCPDX-FBIZOPLVSA-N. The full InChI is InChI=1S/C22H27NO8/c1-26-18-10-15(11-19(27-2)22(18)29-4)20(28-3)16-12-30-13-17(16)21(31-23(24)25)14-8-6-5-7-9-14/h5-11,16-17,20-21H,12-13H2,1-4H3/t16-,17-,20?,21?/m1/s1.
What are the key properties of [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate?
[[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate has a molecular weight of 433.46 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S)-4-[methoxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]-phenylmethyl] nitrate is sourced from PubChem (CID 11407849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).