benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate

C29H31NO6 — CID 11752172

IUPACbenzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCO[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-32-28-23-24(30-29(31)35-19-22-15-9-4-10-16-22)26(34-18-21-13-7-3-8-14-21)27(36-28)25(23)33-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,30,31)/t23-,24-,25+,26+,27-,28+/m0/s1
InChIKeyGQTLPLJDUVNNFV-WBKISLEQSA-N
MW489.57 g/mol
LogP4.45
Rot. Bonds10

About benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate

benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate (PubChem CID 11752172) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate
PubChem CID11752172
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namebenzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCO[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C29H31NO6/c1-32-28-23-24(30-29(31)35-19-22-15-9-4-10-16-22)26(34-18-21-13-7-3-8-14-21)27(36-28)25(23)33-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,30,31)/t23-,24-,25+,26+,27-,28+/m0/s1
InChIKeyGQTLPLJDUVNNFV-WBKISLEQSA-N
XLogP4.45
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 56630007
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate
CID 74539608
benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
CID 18660929
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 101362478
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363
methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
CID 11060193

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate?
The IUPAC name of benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate (CID 11752172) is benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate is CO[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate?
The InChIKey is GQTLPLJDUVNNFV-WBKISLEQSA-N. The full InChI is InChI=1S/C29H31NO6/c1-32-28-23-24(30-29(31)35-19-22-15-9-4-10-16-22)26(34-18-21-13-7-3-8-14-21)27(36-28)25(23)33-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,30,31)/t23-,24-,25+,26+,27-,28+/m0/s1.
What are the key properties of benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate?
benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate is sourced from PubChem (CID 11752172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).