tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

C25H48O5Si — CID 167622562

IUPACtert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESC[C@H](CCC1CC1C(=O)OC(C)(C)C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O5Si/c1-16-14-21(30-31(10,11)25(7,8)9)23(28-18(16)3)27-17(2)12-13-19-15-20(19)22(26)29-24(4,5)6/h16-21,23H,12-15H2,1-11H3/t16-,17-,18+,19?,20?,21-,23-/m1/s1
InChIKeyMQMQQKYKRNFTCV-IAIMFYHOSA-N
MW456.74 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (PubChem CID 167622562) has the molecular formula C25H48O5Si and a molecular weight of 456.74 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
PubChem CID167622562
Molecular FormulaC25H48O5Si
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC Nametert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESC[C@H](CCC1CC1C(=O)OC(C)(C)C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O5Si/c1-16-14-21(30-31(10,11)25(7,8)9)23(28-18(16)3)27-17(2)12-13-19-15-20(19)22(26)29-24(4,5)6/h16-21,23H,12-15H2,1-11H3/t16-,17-,18+,19?,20?,21-,23-/m1/s1
InChIKeyMQMQQKYKRNFTCV-IAIMFYHOSA-N
XLogP6.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (CID 167622562) is tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is C[C@H](CCC1CC1C(=O)OC(C)(C)C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The InChIKey is MQMQQKYKRNFTCV-IAIMFYHOSA-N. The full InChI is InChI=1S/C25H48O5Si/c1-16-14-21(30-31(10,11)25(7,8)9)23(28-18(16)3)27-17(2)12-13-19-15-20(19)22(26)29-24(4,5)6/h16-21,23H,12-15H2,1-11H3/t16-,17-,18+,19?,20?,21-,23-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate has a molecular weight of 456.74 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167622562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).