benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate

C46H47NO9 — CID 134848012

IUPACbenzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate
SMILESO=C1C=CC([C@@H](NC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C46H47NO9/c48-41-27-26-39(56-41)42(47-46(50)55-32-38-24-14-5-15-25-38)44(53-30-36-20-10-3-11-21-36)45(54-31-37-22-12-4-13-23-37)43(49)40(52-29-35-18-8-2-9-19-35)33-51-28-34-16-6-1-7-17-34/h1-27,39-40,42-45,49H,28-33H2,(H,47,50)/t39?,40-,42-,43-,44+,45+/m1/s1
InChIKeyICIYMSLTJLBAIB-XQWUOXNPSA-N
MW757.88 g/mol
LogP7.10
Rot. Bonds21

About benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate

benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate (PubChem CID 134848012) has the molecular formula C46H47NO9 and a molecular weight of 757.88 g/mol. Its IUPAC name is benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate
PubChem CID134848012
Molecular FormulaC46H47NO9
Molecular Weight757.88 g/mol
Exact Mass757.33
IUPAC Namebenzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate
SMILESO=C1C=CC([C@@H](NC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C46H47NO9/c48-41-27-26-39(56-41)42(47-46(50)55-32-38-24-14-5-15-25-38)44(53-30-36-20-10-3-11-21-36)45(54-31-37-22-12-4-13-23-37)43(49)40(52-29-35-18-8-2-9-19-35)33-51-28-34-16-6-1-7-17-34/h1-27,39-40,42-45,49H,28-33H2,(H,47,50)/t39?,40-,42-,43-,44+,45+/m1/s1
InChIKeyICIYMSLTJLBAIB-XQWUOXNPSA-N
XLogP7.10
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate (CID 134848012) is benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate is O=C1C=CC([C@@H](NC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The InChIKey is ICIYMSLTJLBAIB-XQWUOXNPSA-N. The full InChI is InChI=1S/C46H47NO9/c48-41-27-26-39(56-41)42(47-46(50)55-32-38-24-14-5-15-25-38)44(53-30-36-20-10-3-11-21-36)45(54-31-37-22-12-4-13-23-37)43(49)40(52-29-35-18-8-2-9-19-35)33-51-28-34-16-6-1-7-17-34/h1-27,39-40,42-45,49H,28-33H2,(H,47,50)/t39?,40-,42-,43-,44+,45+/m1/s1.
What are the key properties of benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate?
benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate has a molecular weight of 757.88 g/mol, XLogP of 7.10, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate is sourced from PubChem (CID 134848012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).