[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate

C50H49NO11 — CID 11274445

IUPAC[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](COCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C50H49NO11/c1-55-43-28-22-40(23-29-43)33-59-48-47(58-32-38-18-10-4-11-19-38)46(57-31-37-16-8-3-9-17-37)45(62-50(48)60-34-39-20-12-5-13-21-39)44(35-56-30-36-14-6-2-7-15-36)61-49(52)41-24-26-42(27-25-41)51(53)54/h2-29,44-48,50H,30-35H2,1H3/t44-,45+,46+,47-,48+,50-/m0/s1
InChIKeyAUDXMEBBMXPCNW-VNZHEAAGSA-N
MW839.94 g/mol
LogP9.04
Rot. Bonds21

About [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate

[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate (PubChem CID 11274445) has the molecular formula C50H49NO11 and a molecular weight of 839.94 g/mol. Its IUPAC name is [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
PubChem CID11274445
Molecular FormulaC50H49NO11
Molecular Weight839.94 g/mol
Exact Mass839.33
IUPAC Name[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](COCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C50H49NO11/c1-55-43-28-22-40(23-29-43)33-59-48-47(58-32-38-18-10-4-11-19-38)46(57-31-37-16-8-3-9-17-37)45(62-50(48)60-34-39-20-12-5-13-21-39)44(35-56-30-36-14-6-2-7-15-36)61-49(52)41-24-26-42(27-25-41)51(53)54/h2-29,44-48,50H,30-35H2,1H3/t44-,45+,46+,47-,48+,50-/m0/s1
InChIKeyAUDXMEBBMXPCNW-VNZHEAAGSA-N
XLogP9.04
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.94
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
CID 24741484

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate (CID 11274445) is [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](COCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate?
The InChIKey is AUDXMEBBMXPCNW-VNZHEAAGSA-N. The full InChI is InChI=1S/C50H49NO11/c1-55-43-28-22-40(23-29-43)33-59-48-47(58-32-38-18-10-4-11-19-38)46(57-31-37-16-8-3-9-17-37)45(62-50(48)60-34-39-20-12-5-13-21-39)44(35-56-30-36-14-6-2-7-15-36)61-49(52)41-24-26-42(27-25-41)51(53)54/h2-29,44-48,50H,30-35H2,1H3/t44-,45+,46+,47-,48+,50-/m0/s1.
What are the key properties of [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate?
[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate has a molecular weight of 839.94 g/mol, XLogP of 9.04, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate is sourced from PubChem (CID 11274445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).