1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine

C49H61NO8 — CID 134389571

IUPAC1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine
SMILESCC1(C)O[C@@H]([C@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N2CC2)[C@@H](CC2CCCC2)O1
InChIInChI=1S/C49H61NO8/c1-49(2)57-42(29-36-17-15-16-18-36)44(58-49)41(50-27-28-50)34-55-48-47(54-33-40-25-13-6-14-26-40)46(53-32-39-23-11-5-12-24-39)45(52-31-38-21-9-4-10-22-38)43(56-48)35-51-30-37-19-7-3-8-20-37/h3-14,19-26,36,41-48H,15-18,27-35H2,1-2H3/t41-,42+,43?,44-,45?,46?,47?,48?/m0/s1
InChIKeyHJMCCWAGZJJBPO-OXGKUMIQSA-N
MW792.03 g/mol
LogP8.49
Rot. Bonds20

About 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine

1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine (PubChem CID 134389571) has the molecular formula C49H61NO8 and a molecular weight of 792.03 g/mol. Its IUPAC name is 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine.

Molecular Properties

Compound Name1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine
PubChem CID134389571
Molecular FormulaC49H61NO8
Molecular Weight792.03 g/mol
Exact Mass791.44
IUPAC Name1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine
SMILESCC1(C)O[C@@H]([C@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N2CC2)[C@@H](CC2CCCC2)O1
InChIInChI=1S/C49H61NO8/c1-49(2)57-42(29-36-17-15-16-18-36)44(58-49)41(50-27-28-50)34-55-48-47(54-33-40-25-13-6-14-26-40)46(53-32-39-23-11-5-12-24-39)45(52-31-38-21-9-4-10-22-38)43(56-48)35-51-30-37-19-7-3-8-20-37/h3-14,19-26,36,41-48H,15-18,27-35H2,1-2H3/t41-,42+,43?,44-,45?,46?,47?,48?/m0/s1
InChIKeyHJMCCWAGZJJBPO-OXGKUMIQSA-N
XLogP8.49
TPSA76.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine with MolForge

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Related Compounds

(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 134389557
[(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol
CID 149081212
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139854
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-[(5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethoxy]oxane
CID 134389486
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91344789
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4S,5R,6R)-2-cyclohexyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10438892
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-pent-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25139297

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine?
The IUPAC name of 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine (CID 134389571) is 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine.
What is the SMILES notation for 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine?
The canonical SMILES for 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine is CC1(C)O[C@@H]([C@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N2CC2)[C@@H](CC2CCCC2)O1.
What is the InChIKey of 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine?
The InChIKey is HJMCCWAGZJJBPO-OXGKUMIQSA-N. The full InChI is InChI=1S/C49H61NO8/c1-49(2)57-42(29-36-17-15-16-18-36)44(58-49)41(50-27-28-50)34-55-48-47(54-33-40-25-13-6-14-26-40)46(53-32-39-23-11-5-12-24-39)45(52-31-38-21-9-4-10-22-38)43(56-48)35-51-30-37-19-7-3-8-20-37/h3-14,19-26,36,41-48H,15-18,27-35H2,1-2H3/t41-,42+,43?,44-,45?,46?,47?,48?/m0/s1.
What are the key properties of 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine?
1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine has a molecular weight of 792.03 g/mol, XLogP of 8.49, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine is sourced from PubChem (CID 134389571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).