benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate

C35H49NO9 — CID 25105155

IUPACbenzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate
SMILESCOC1CC[C@H](C[C@H]2O[C@H](C(Cc3ccccc3)NC(=O)OCc3ccccc3)[C@H](OCOC3CCCO3)[C@@H](OC)C2(C)C)O1
InChIInChI=1S/C35H49NO9/c1-35(2)28(21-26-17-18-29(38-3)44-26)45-31(32(33(35)39-4)43-23-42-30-16-11-19-40-30)27(20-24-12-7-5-8-13-24)36-34(37)41-22-25-14-9-6-10-15-25/h5-10,12-15,26-33H,11,16-23H2,1-4H3,(H,36,37)/t26-,27?,28-,29?,30?,31-,32+,33-/m1/s1
InChIKeyYEGRTVFYRMEEDB-OHIJTRROSA-N
MW627.78 g/mol
LogP5.37
Rot. Bonds14

About benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate

benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate (PubChem CID 25105155) has the molecular formula C35H49NO9 and a molecular weight of 627.78 g/mol. Its IUPAC name is benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate
PubChem CID25105155
Molecular FormulaC35H49NO9
Molecular Weight627.78 g/mol
Exact Mass627.34
IUPAC Namebenzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate
SMILESCOC1CC[C@H](C[C@H]2O[C@H](C(Cc3ccccc3)NC(=O)OCc3ccccc3)[C@H](OCOC3CCCO3)[C@@H](OC)C2(C)C)O1
InChIInChI=1S/C35H49NO9/c1-35(2)28(21-26-17-18-29(38-3)44-26)45-31(32(33(35)39-4)43-23-42-30-16-11-19-40-30)27(20-24-12-7-5-8-13-24)36-34(37)41-22-25-14-9-6-10-15-25/h5-10,12-15,26-33H,11,16-23H2,1-4H3,(H,36,37)/t26-,27?,28-,29?,30?,31-,32+,33-/m1/s1
InChIKeyYEGRTVFYRMEEDB-OHIJTRROSA-N
XLogP5.37
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate (CID 25105155) is benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate is COC1CC[C@H](C[C@H]2O[C@H](C(Cc3ccccc3)NC(=O)OCc3ccccc3)[C@H](OCOC3CCCO3)[C@@H](OC)C2(C)C)O1.
What is the InChIKey of benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is YEGRTVFYRMEEDB-OHIJTRROSA-N. The full InChI is InChI=1S/C35H49NO9/c1-35(2)28(21-26-17-18-29(38-3)44-26)45-31(32(33(35)39-4)43-23-42-30-16-11-19-40-30)27(20-24-12-7-5-8-13-24)36-34(37)41-22-25-14-9-6-10-15-25/h5-10,12-15,26-33H,11,16-23H2,1-4H3,(H,36,37)/t26-,27?,28-,29?,30?,31-,32+,33-/m1/s1.
What are the key properties of benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate?
benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 627.78 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 25105155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).