benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate

C30H45N3O11 — CID 126708018

IUPACbenzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate
SMILESCCCCOC1C(OCCCC)[C@H](O)C(C(=O)OCc2ccccc2)O[C@H]1O[C@@H](COC(C)=O)C1CO[C@@H](C(C)N=[N+]=[N-])O1
InChIInChI=1S/C30H45N3O11/c1-5-7-14-37-25-24(35)26(28(36)40-16-21-12-10-9-11-13-21)44-30(27(25)38-15-8-6-2)43-22(17-39-20(4)34)23-18-41-29(42-23)19(3)32-33-31/h9-13,19,22-27,29-30,35H,5-8,14-18H2,1-4H3/t19?,22-,23?,24-,25?,26?,27?,29+,30+/m0/s1
InChIKeyBFUDTYZGTAKFHZ-ZNMNMAGLSA-N
MW623.70 g/mol
LogP3.57
Rot. Bonds18

About benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate

benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate (PubChem CID 126708018) has the molecular formula C30H45N3O11 and a molecular weight of 623.70 g/mol. Its IUPAC name is benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate
PubChem CID126708018
Molecular FormulaC30H45N3O11
Molecular Weight623.70 g/mol
Exact Mass623.31
IUPAC Namebenzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate
SMILESCCCCOC1C(OCCCC)[C@H](O)C(C(=O)OCc2ccccc2)O[C@H]1O[C@@H](COC(C)=O)C1CO[C@@H](C(C)N=[N+]=[N-])O1
InChIInChI=1S/C30H45N3O11/c1-5-7-14-37-25-24(35)26(28(36)40-16-21-12-10-9-11-13-21)44-30(27(25)38-15-8-6-2)43-22(17-39-20(4)34)23-18-41-29(42-23)19(3)32-33-31/h9-13,19,22-27,29-30,35H,5-8,14-18H2,1-4H3/t19?,22-,23?,24-,25?,26?,27?,29+,30+/m0/s1
InChIKeyBFUDTYZGTAKFHZ-ZNMNMAGLSA-N
XLogP3.57
TPSA176.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968
benzyl acetate;butyl acetate
CID 158391193
(2S,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 90893342
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928
(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
CID 126537592

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate?
The IUPAC name of benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate (CID 126708018) is benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate?
The canonical SMILES for benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate is CCCCOC1C(OCCCC)[C@H](O)C(C(=O)OCc2ccccc2)O[C@H]1O[C@@H](COC(C)=O)C1CO[C@@H](C(C)N=[N+]=[N-])O1.
What is the InChIKey of benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate?
The InChIKey is BFUDTYZGTAKFHZ-ZNMNMAGLSA-N. The full InChI is InChI=1S/C30H45N3O11/c1-5-7-14-37-25-24(35)26(28(36)40-16-21-12-10-9-11-13-21)44-30(27(25)38-15-8-6-2)43-22(17-39-20(4)34)23-18-41-29(42-23)19(3)32-33-31/h9-13,19,22-27,29-30,35H,5-8,14-18H2,1-4H3/t19?,22-,23?,24-,25?,26?,27?,29+,30+/m0/s1.
What are the key properties of benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate?
benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 3.57, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,6R)-6-[(1S)-2-acetyloxy-1-[(2R)-2-(1-azidoethyl)-1,3-dioxolan-4-yl]ethoxy]-4,5-dibutoxy-3-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 126708018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).