tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

C35H45NO7 — CID 146713633

IUPACtert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](COCC2=CCCC=C2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H45NO7/c1-34(2,3)43-33(37)36(4)30-31(40-22-28-18-12-7-13-19-28)29(23-38-20-26-14-8-5-9-15-26)35(25-41-32(30)42-35)24-39-21-27-16-10-6-11-17-27/h6-8,10-19,29-32H,5,9,20-25H2,1-4H3/t29-,30-,31+,32+,35+/m1/s1
InChIKeyRCUUMNYESSXSGE-YBLWSEOBSA-N
MW591.75 g/mol
LogP6.06
Rot. Bonds12

About tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (PubChem CID 146713633) has the molecular formula C35H45NO7 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
PubChem CID146713633
Molecular FormulaC35H45NO7
Molecular Weight591.75 g/mol
Exact Mass591.32
IUPAC Nametert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](COCC2=CCCC=C2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H45NO7/c1-34(2,3)43-33(37)36(4)30-31(40-22-28-18-12-7-13-19-28)29(23-38-20-26-14-8-5-9-15-26)35(25-41-32(30)42-35)24-39-21-27-16-10-6-11-17-27/h6-8,10-19,29-32H,5,9,20-25H2,1-4H3/t29-,30-,31+,32+,35+/m1/s1
InChIKeyRCUUMNYESSXSGE-YBLWSEOBSA-N
XLogP6.06
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356534
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
CID 123376124
tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
CID 122218947
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (CID 146713633) is tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](COCC2=CCCC=C2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The InChIKey is RCUUMNYESSXSGE-YBLWSEOBSA-N. The full InChI is InChI=1S/C35H45NO7/c1-34(2,3)43-33(37)36(4)30-31(40-22-28-18-12-7-13-19-28)29(23-38-20-26-14-8-5-9-15-26)35(25-41-32(30)42-35)24-39-21-27-16-10-6-11-17-27/h6-8,10-19,29-32H,5,9,20-25H2,1-4H3/t29-,30-,31+,32+,35+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate has a molecular weight of 591.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4R,5S)-2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-3-phenylmethoxy-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 146713633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).