benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate

C24H31NO7 — CID 11102328

IUPACbenzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](Oc2ccc(CCNC(=O)OCc3ccccc3)cc2)O[C@H]1C
InChIInChI=1S/C24H31NO7/c1-16-21(28-2)20(26)22(29-3)23(31-16)32-19-11-9-17(10-12-19)13-14-25-24(27)30-15-18-7-5-4-6-8-18/h4-12,16,20-23,26H,13-15H2,1-3H3,(H,25,27)/t16-,20+,21-,22+,23-/m0/s1
InChIKeyCEGXNEWRQUMVCZ-YMNDLRCVSA-N
MW445.51 g/mol
LogP2.67
Rot. Bonds9

About benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate

benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate (PubChem CID 11102328) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate
PubChem CID11102328
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namebenzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](Oc2ccc(CCNC(=O)OCc3ccccc3)cc2)O[C@H]1C
InChIInChI=1S/C24H31NO7/c1-16-21(28-2)20(26)22(29-3)23(31-16)32-19-11-9-17(10-12-19)13-14-25-24(27)30-15-18-7-5-4-6-8-18/h4-12,16,20-23,26H,13-15H2,1-3H3,(H,25,27)/t16-,20+,21-,22+,23-/m0/s1
InChIKeyCEGXNEWRQUMVCZ-YMNDLRCVSA-N
XLogP2.67
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
(2S,3R,4R,5R,6S)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 25178075
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
benzyl N-[2-(4-piperidin-4-ylphenyl)ethyl]carbamate
CID 165413642
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate (CID 11102328) is benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](Oc2ccc(CCNC(=O)OCc3ccccc3)cc2)O[C@H]1C.
What is the InChIKey of benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate?
The InChIKey is CEGXNEWRQUMVCZ-YMNDLRCVSA-N. The full InChI is InChI=1S/C24H31NO7/c1-16-21(28-2)20(26)22(29-3)23(31-16)32-19-11-9-17(10-12-19)13-14-25-24(27)30-15-18-7-5-4-6-8-18/h4-12,16,20-23,26H,13-15H2,1-3H3,(H,25,27)/t16-,20+,21-,22+,23-/m0/s1.
What are the key properties of benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate?
benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 11102328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).