benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate

C42H43NO7 — CID 102178772

IUPACbenzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate
SMILESO=C(NC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H43NO7/c44-42(49-30-36-24-14-5-15-25-36)43-41-40(48-29-35-22-12-4-13-23-35)39(47-28-34-20-10-3-11-21-34)38(50-41)37(46-27-33-18-8-2-9-19-33)31-45-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,43,44)/t37-,38-,39+,40-,41?/m1/s1
InChIKeyUWSMJHUMQKESJF-WWGFXPMHSA-N
MW673.81 g/mol
LogP7.61
Rot. Bonds17

About benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate

benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate (PubChem CID 102178772) has the molecular formula C42H43NO7 and a molecular weight of 673.81 g/mol. Its IUPAC name is benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate
PubChem CID102178772
Molecular FormulaC42H43NO7
Molecular Weight673.81 g/mol
Exact Mass673.30
IUPAC Namebenzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate
SMILESO=C(NC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H43NO7/c44-42(49-30-36-24-14-5-15-25-36)43-41-40(48-29-35-22-12-4-13-23-35)39(47-28-34-20-10-3-11-21-34)38(50-41)37(46-27-33-18-8-2-9-19-33)31-45-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,43,44)/t37-,38-,39+,40-,41?/m1/s1
InChIKeyUWSMJHUMQKESJF-WWGFXPMHSA-N
XLogP7.61
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate (CID 102178772) is benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate is O=C(NC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate?
The InChIKey is UWSMJHUMQKESJF-WWGFXPMHSA-N. The full InChI is InChI=1S/C42H43NO7/c44-42(49-30-36-24-14-5-15-25-36)43-41-40(48-29-35-22-12-4-13-23-35)39(47-28-34-20-10-3-11-21-34)38(50-41)37(46-27-33-18-8-2-9-19-33)31-45-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,43,44)/t37-,38-,39+,40-,41?/m1/s1.
What are the key properties of benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate?
benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 7.61, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]carbamate is sourced from PubChem (CID 102178772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).