tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate

C43H47NO13 — CID 175462591

IUPACtert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCCCON(C)C(=O)OC(C)(C)C.O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O10.C9H19NO3/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25;1-6-7-12-10(5)8(11)13-9(2,3)4/h1-20,26-29,34,39H,21H2;6-7H2,1-5H3/t26-,27-,28+,29-,34-;/m1./s1
InChIKeyCIMZOGNYBXGIGM-IOFVLRDCSA-N
MW785.84 g/mol
LogP6.43
Rot. Bonds12

About tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate

tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 175462591) has the molecular formula C43H47NO13 and a molecular weight of 785.84 g/mol. Its IUPAC name is tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
PubChem CID175462591
Molecular FormulaC43H47NO13
Molecular Weight785.84 g/mol
Exact Mass785.30
IUPAC Nametert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCCCON(C)C(=O)OC(C)(C)C.O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O10.C9H19NO3/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25;1-6-7-12-10(5)8(11)13-9(2,3)4/h1-20,26-29,34,39H,21H2;6-7H2,1-5H3/t26-,27-,28+,29-,34-;/m1./s1
InChIKeyCIMZOGNYBXGIGM-IOFVLRDCSA-N
XLogP6.43
TPSA173.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.84
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate (CID 175462591) is tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate is CCCON(C)C(=O)OC(C)(C)C.O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is CIMZOGNYBXGIGM-IOFVLRDCSA-N. The full InChI is InChI=1S/C34H28O10.C9H19NO3/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25;1-6-7-12-10(5)8(11)13-9(2,3)4/h1-20,26-29,34,39H,21H2;6-7H2,1-5H3/t26-,27-,28+,29-,34-;/m1./s1.
What are the key properties of tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 785.84 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 175462591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).