(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane

C30H56Cl2O8Si — CID 161353666

IUPAC(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane
SMILESC.C#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.ClCCl
InChIInChI=1S/C17H32O4Si.C11H18O4.CH2Cl2.CH4/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5;1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9;2-1-3;/h2,12-15,18H,10H2,1,3-9H3;1,7-10,12-13H,6H2,2-4H3;1H2;1H4/t12-,13+,14-,15+;7-,8+,9-,10+;;/m10../s1
InChIKeyVOGFCIBAWAWHGI-MHCZTLIRSA-N
MW643.76 g/mol
LogP5.63
Rot. Bonds8

About (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane

(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane (PubChem CID 161353666) has the molecular formula C30H56Cl2O8Si and a molecular weight of 643.76 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane
PubChem CID161353666
Molecular FormulaC30H56Cl2O8Si
Molecular Weight643.76 g/mol
Exact Mass642.31
IUPAC Name(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane
SMILESC.C#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.ClCCl
InChIInChI=1S/C17H32O4Si.C11H18O4.CH2Cl2.CH4/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5;1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9;2-1-3;/h2,12-15,18H,10H2,1,3-9H3;1,7-10,12-13H,6H2,2-4H3;1H2;1H4/t12-,13+,14-,15+;7-,8+,9-,10+;;/m10../s1
InChIKeyVOGFCIBAWAWHGI-MHCZTLIRSA-N
XLogP5.63
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane?
The IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane (CID 161353666) is (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane.
What is the SMILES notation for (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane?
The canonical SMILES for (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane is C.C#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CC.ClCCl.
What is the InChIKey of (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane?
The InChIKey is VOGFCIBAWAWHGI-MHCZTLIRSA-N. The full InChI is InChI=1S/C17H32O4Si.C11H18O4.CH2Cl2.CH4/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5;1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9;2-1-3;/h2,12-15,18H,10H2,1,3-9H3;1,7-10,12-13H,6H2,2-4H3;1H2;1H4/t12-,13+,14-,15+;7-,8+,9-,10+;;/m10../s1.
What are the key properties of (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane?
(1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane has a molecular weight of 643.76 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;dichloromethane;(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol;methane is sourced from PubChem (CID 161353666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).