(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one

C14H26O4Si — CID 162400114

IUPAC(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-9-11(8-17-13(9)16)12(15)10(2)18-19(6,7)14(3,4)5/h10-12,15H,1,8H2,2-7H3/t10-,11-,12+/m1/s1
InChIKeyFWQSIQJYMXMLHE-UTUOFQBUSA-N
MW286.44 g/mol
LogP2.49
Rot. Bonds4

About (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one

(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one (PubChem CID 162400114) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one
PubChem CID162400114
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-9-11(8-17-13(9)16)12(15)10(2)18-19(6,7)14(3,4)5/h10-12,15H,1,8H2,2-7H3/t10-,11-,12+/m1/s1
InChIKeyFWQSIQJYMXMLHE-UTUOFQBUSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one (CID 162400114) is (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one?
The InChIKey is FWQSIQJYMXMLHE-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-9-11(8-17-13(9)16)12(15)10(2)18-19(6,7)14(3,4)5/h10-12,15H,1,8H2,2-7H3/t10-,11-,12+/m1/s1.
What are the key properties of (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one?
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one has a molecular weight of 286.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 162400114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).