(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one

C23H44O3Si — CID 58990987

IUPAC(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one
SMILESC=C1CC(CCCC)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-10-11-12-20-16-18(3)22(25-20)14-13-21(15-17(2)19(4)24)26-27(8,9)23(5,6)7/h17,20-22H,3,10-16H2,1-2,4-9H3/t17-,20?,21-,22?/m1/s1
InChIKeyYHRZLCHEBNIHBX-KBCPNONKSA-N
MW396.69 g/mol
LogP6.68
Rot. Bonds11

About (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one

(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one (PubChem CID 58990987) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one
PubChem CID58990987
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one
SMILESC=C1CC(CCCC)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-10-11-12-20-16-18(3)22(25-20)14-13-21(15-17(2)19(4)24)26-27(8,9)23(5,6)7/h17,20-22H,3,10-16H2,1-2,4-9H3/t17-,20?,21-,22?/m1/s1
InChIKeyYHRZLCHEBNIHBX-KBCPNONKSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one?
The IUPAC name of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one (CID 58990987) is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one.
What is the SMILES notation for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one?
The canonical SMILES for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one is C=C1CC(CCCC)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one?
The InChIKey is YHRZLCHEBNIHBX-KBCPNONKSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-10-11-12-20-16-18(3)22(25-20)14-13-21(15-17(2)19(4)24)26-27(8,9)23(5,6)7/h17,20-22H,3,10-16H2,1-2,4-9H3/t17-,20?,21-,22?/m1/s1.
What are the key properties of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one?
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one has a molecular weight of 396.69 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(5-butyl-3-methylideneoxolan-2-yl)-3-methylheptan-2-one is sourced from PubChem (CID 58990987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).