1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate

C22H40O5Si — CID 10949682

IUPAC1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate
SMILESCCCCCCC#CC(OC=O)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-9-10-11-12-13-14-15-18(24-17-23)20-19(26-22(5,6)27-20)16-25-28(7,8)21(2,3)4/h17-20H,9-13,16H2,1-8H3/t18?,19-,20+/m0/s1
InChIKeyKSBWNEFTOQIHNE-NRRUETGQSA-N
MW412.64 g/mol
LogP5.04
Rot. Bonds10

About 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate

1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate (PubChem CID 10949682) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate.

Molecular Properties

Compound Name1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate
PubChem CID10949682
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate
SMILESCCCCCCC#CC(OC=O)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-9-10-11-12-13-14-15-18(24-17-23)20-19(26-22(5,6)27-20)16-25-28(7,8)21(2,3)4/h17-20H,9-13,16H2,1-8H3/t18?,19-,20+/m0/s1
InChIKeyKSBWNEFTOQIHNE-NRRUETGQSA-N
XLogP5.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate?
The IUPAC name of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate (CID 10949682) is 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate.
What is the SMILES notation for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate?
The canonical SMILES for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate is CCCCCCC#CC(OC=O)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate?
The InChIKey is KSBWNEFTOQIHNE-NRRUETGQSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-9-10-11-12-13-14-15-18(24-17-23)20-19(26-22(5,6)27-20)16-25-28(7,8)21(2,3)4/h17-20H,9-13,16H2,1-8H3/t18?,19-,20+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate?
1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate has a molecular weight of 412.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-2-ynyl formate is sourced from PubChem (CID 10949682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).