[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate

C35H35NO7 — CID 130378412

IUPAC[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
SMILESCCCCO[C@@H]1CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35NO7/c1-2-3-23-40-31-24-41-32(33(31)43-34(37)26-19-21-30(22-20-26)36(38)39)25-42-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33H,2-3,23-25H2,1H3/t31-,32-,33+/m1/s1
InChIKeyBXWBBWPXTNXLLH-SLGZMBILSA-N
MW581.67 g/mol
LogP6.71
Rot. Bonds13

About [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate

[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate (PubChem CID 130378412) has the molecular formula C35H35NO7 and a molecular weight of 581.67 g/mol. Its IUPAC name is [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
PubChem CID130378412
Molecular FormulaC35H35NO7
Molecular Weight581.67 g/mol
Exact Mass581.24
IUPAC Name[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
SMILESCCCCO[C@@H]1CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35NO7/c1-2-3-23-40-31-24-41-32(33(31)43-34(37)26-19-21-30(22-20-26)36(38)39)25-42-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33H,2-3,23-25H2,1H3/t31-,32-,33+/m1/s1
InChIKeyBXWBBWPXTNXLLH-SLGZMBILSA-N
XLogP6.71
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
CID 11261767
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
CID 126590873
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 14682815
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate (CID 130378412) is [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate is CCCCO[C@@H]1CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate?
The InChIKey is BXWBBWPXTNXLLH-SLGZMBILSA-N. The full InChI is InChI=1S/C35H35NO7/c1-2-3-23-40-31-24-41-32(33(31)43-34(37)26-19-21-30(22-20-26)36(38)39)25-42-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33H,2-3,23-25H2,1H3/t31-,32-,33+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate?
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 581.67 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 130378412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).