trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate

C37H37NO6 — CID 102343068

IUPACtrityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc(CO)c2c1OC1CCCC(=O)C21CCN(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H37NO6/c1-38(24-23-36-31(40)19-12-20-32(36)43-34-30(42-2)22-21-26(25-39)33(34)36)35(41)44-37(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,21-22,32,39H,12,19-20,23-25H2,1-2H3
InChIKeyYMLWXOJNOWPJCW-UHFFFAOYSA-N
MW591.70 g/mol
LogP6.39
Rot. Bonds9

About trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate

trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate (PubChem CID 102343068) has the molecular formula C37H37NO6 and a molecular weight of 591.70 g/mol. Its IUPAC name is trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametrityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate
PubChem CID102343068
Molecular FormulaC37H37NO6
Molecular Weight591.70 g/mol
Exact Mass591.26
IUPAC Nametrityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc(CO)c2c1OC1CCCC(=O)C21CCN(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H37NO6/c1-38(24-23-36-31(40)19-12-20-32(36)43-34-30(42-2)22-21-26(25-39)33(34)36)35(41)44-37(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,21-22,32,39H,12,19-20,23-25H2,1-2H3
InChIKeyYMLWXOJNOWPJCW-UHFFFAOYSA-N
XLogP6.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate
CID 154793184
(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 16667187
(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one
CID 118203496
tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
CID 10984110
cyclohexyl [2-[(8S,12R,13S)-2-methoxy-7-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-13-yl]ethyl-methylamino]methyl carbonate
CID 118975177
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
(2S)-8-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70128617
(13R)-7-(2-cyclopropylethyl)-2-methoxy-14-propyl-16-oxatetracyclo[11.2.1.05,15.08,14]hexadeca-1,3,5(15),6,8,11-hexaen-12-ol
CID 163666858
tert-butyl N-[2-[(1R)-7-methoxy-8-(methoxymethoxy)-2-oxo-1-prop-2-enyl-3,4-dihydronaphthalen-1-yl]ethyl]-N-methylcarbamate
CID 162405020
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723

Frequently Asked Questions

What is the IUPAC name of trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate?
The IUPAC name of trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate (CID 102343068) is trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate is COc1ccc(CO)c2c1OC1CCCC(=O)C21CCN(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate?
The InChIKey is YMLWXOJNOWPJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO6/c1-38(24-23-36-31(40)19-12-20-32(36)43-34-30(42-2)22-21-26(25-39)33(34)36)35(41)44-37(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,21-22,32,39H,12,19-20,23-25H2,1-2H3.
What are the key properties of trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate?
trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate has a molecular weight of 591.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 102343068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).