benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate

C31H41NO9Se — CID 88522821

IUPACbenzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
SMILESCC1(C)OC[C@H]([C@H]2O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)([Se]c3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C31H41NO9Se/c1-28(2)37-19-23(38-28)24-25-26(41-29(3,4)39-25)30(31(35,20-33)40-24,42-22-14-9-6-10-15-22)16-11-17-32-27(34)36-18-21-12-7-5-8-13-21/h5-10,12-15,23-26,33,35H,11,16-20H2,1-4H3,(H,32,34)/t23-,24-,25+,26+,30?,31+/m1/s1
InChIKeyGLIOQPMCJNXVRT-CLWWIMERSA-N
MW650.63 g/mol
LogP2.63
Rot. Bonds10

About benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate

benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate (PubChem CID 88522821) has the molecular formula C31H41NO9Se and a molecular weight of 650.63 g/mol. Its IUPAC name is benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
PubChem CID88522821
Molecular FormulaC31H41NO9Se
Molecular Weight650.63 g/mol
Exact Mass651.19
IUPAC Namebenzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
SMILESCC1(C)OC[C@H]([C@H]2O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)([Se]c3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C31H41NO9Se/c1-28(2)37-19-23(38-28)24-25-26(41-29(3,4)39-25)30(31(35,20-33)40-24,42-22-14-9-6-10-15-22)16-11-17-32-27(34)36-18-21-12-7-5-8-13-21/h5-10,12-15,23-26,33,35H,11,16-20H2,1-4H3,(H,32,34)/t23-,24-,25+,26+,30?,31+/m1/s1
InChIKeyGLIOQPMCJNXVRT-CLWWIMERSA-N
XLogP2.63
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate (CID 88522821) is benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate is CC1(C)OC[C@H]([C@H]2O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)([Se]c3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The InChIKey is GLIOQPMCJNXVRT-CLWWIMERSA-N. The full InChI is InChI=1S/C31H41NO9Se/c1-28(2)37-19-23(38-28)24-25-26(41-29(3,4)39-25)30(31(35,20-33)40-24,42-22-14-9-6-10-15-22)16-11-17-32-27(34)36-18-21-12-7-5-8-13-21/h5-10,12-15,23-26,33,35H,11,16-20H2,1-4H3,(H,32,34)/t23-,24-,25+,26+,30?,31+/m1/s1.
What are the key properties of benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate has a molecular weight of 650.63 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate is sourced from PubChem (CID 88522821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).