(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol

C29H45NO5Si — CID 15663035

IUPAC(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)33-21-25-27(35-29(4,5)34-25)26(32)24(20-31)30(18-22-14-10-8-11-15-22)19-23-16-12-9-13-17-23/h8-17,24-27,31-32H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1
InChIKeyIZBVZYGMUODUEO-HVWQDESWSA-N
MW515.77 g/mol
LogP4.95
Rot. Bonds11

About (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol

(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol (PubChem CID 15663035) has the molecular formula C29H45NO5Si and a molecular weight of 515.77 g/mol. Its IUPAC name is (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
PubChem CID15663035
Molecular FormulaC29H45NO5Si
Molecular Weight515.77 g/mol
Exact Mass515.31
IUPAC Name(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)33-21-25-27(35-29(4,5)34-25)26(32)24(20-31)30(18-22-14-10-8-11-15-22)19-23-16-12-9-13-17-23/h8-17,24-27,31-32H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1
InChIKeyIZBVZYGMUODUEO-HVWQDESWSA-N
XLogP4.95
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(2R,3S,4R,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 7203907
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
1-Dibenzylamino-1-deoxy-4,5-O-isopropylidene-beta-D-\ fructopyranose
CID 11418138
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218323
2-benzyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,6-dihydrooxazin-4-ol
CID 134833764
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 134969946
(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
CID 134969948
1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol
CID 135012953

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol?
The IUPAC name of (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol (CID 15663035) is (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol?
The canonical SMILES for (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol is CC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol?
The InChIKey is IZBVZYGMUODUEO-HVWQDESWSA-N. The full InChI is InChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)33-21-25-27(35-29(4,5)34-25)26(32)24(20-31)30(18-22-14-10-8-11-15-22)19-23-16-12-9-13-17-23/h8-17,24-27,31-32H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1.
What are the key properties of (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol?
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol has a molecular weight of 515.77 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol is sourced from PubChem (CID 15663035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).