benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate

C22H27NO7 — CID 13295462

IUPACbenzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate
SMILESCOC1OC(CO)C(O)C(OCc2ccccc2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO7/c1-27-21-18(23-22(26)29-14-16-10-6-3-7-11-16)20(19(25)17(12-24)30-21)28-13-15-8-4-2-5-9-15/h2-11,17-21,24-25H,12-14H2,1H3,(H,23,26)
InChIKeyLREJSKMDJWORCT-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.59
Rot. Bonds8

About benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate

benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate (PubChem CID 13295462) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate
PubChem CID13295462
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Namebenzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate
SMILESCOC1OC(CO)C(O)C(OCc2ccccc2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO7/c1-27-21-18(23-22(26)29-14-16-10-6-3-7-11-16)20(19(25)17(12-24)30-21)28-13-15-8-4-2-5-9-15/h2-11,17-21,24-25H,12-14H2,1H3,(H,23,26)
InChIKeyLREJSKMDJWORCT-UHFFFAOYSA-N
XLogP1.59
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate?
The IUPAC name of benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate (CID 13295462) is benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate is COC1OC(CO)C(O)C(OCc2ccccc2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate?
The InChIKey is LREJSKMDJWORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-27-21-18(23-22(26)29-14-16-10-6-3-7-11-16)20(19(25)17(12-24)30-21)28-13-15-8-4-2-5-9-15/h2-11,17-21,24-25H,12-14H2,1H3,(H,23,26).
What are the key properties of benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate?
benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate has a molecular weight of 417.46 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]carbamate is sourced from PubChem (CID 13295462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).