[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate

C29H45NO5 — CID 11733651

IUPAC[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
SMILESCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]1COC(=O)NCc1ccccc1
InChIInChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-27(35-29(2,3)34-24)26-25(33-26)22-32-28(31)30-21-23-18-15-14-16-19-23/h14-20,24-27H,4-13,21-22H2,1-3H3,(H,30,31)/b20-17-/t24-,25-,26+,27-/m1/s1
InChIKeyBDPAKGSZEGZSNZ-VOHNVCCMSA-N
MW487.68 g/mol
LogP6.68
Rot. Bonds16

About [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate

[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate (PubChem CID 11733651) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
PubChem CID11733651
Molecular FormulaC29H45NO5
Molecular Weight487.68 g/mol
Exact Mass487.33
IUPAC Name[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
SMILESCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]1COC(=O)NCc1ccccc1
InChIInChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-27(35-29(2,3)34-24)26-25(33-26)22-32-28(31)30-21-23-18-15-14-16-19-23/h14-20,24-27H,4-13,21-22H2,1-3H3,(H,30,31)/b20-17-/t24-,25-,26+,27-/m1/s1
InChIKeyBDPAKGSZEGZSNZ-VOHNVCCMSA-N
XLogP6.68
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate?
The IUPAC name of [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate (CID 11733651) is [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate?
The canonical SMILES for [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate is CCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]1COC(=O)NCc1ccccc1.
What is the InChIKey of [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate?
The InChIKey is BDPAKGSZEGZSNZ-VOHNVCCMSA-N. The full InChI is InChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-27(35-29(2,3)34-24)26-25(33-26)22-32-28(31)30-21-23-18-15-14-16-19-23/h14-20,24-27H,4-13,21-22H2,1-3H3,(H,30,31)/b20-17-/t24-,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate?
[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate has a molecular weight of 487.68 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 11733651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).