(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C18H30O5Si — CID 11772631

IUPAC(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCC[C@@H]1O[C@H]1C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C18H30O5Si/c1-7-8-11-15(22-11)12-10(9-21-24(5,6)18(2,3)4)13(19)16-17(23-16)14(12)20/h11,14-17,20H,7-9H2,1-6H3/t11-,14+,15+,16+,17-/m0/s1
InChIKeyGRPFHQCQPWTJHI-JCGSOOFXSA-N
MW354.52 g/mol
LogP2.58
Rot. Bonds6

About (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11772631) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11772631
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCC[C@@H]1O[C@H]1C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C18H30O5Si/c1-7-8-11-15(22-11)12-10(9-21-24(5,6)18(2,3)4)13(19)16-17(23-16)14(12)20/h11,14-17,20H,7-9H2,1-6H3/t11-,14+,15+,16+,17-/m0/s1
InChIKeyGRPFHQCQPWTJHI-JCGSOOFXSA-N
XLogP2.58
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11772631) is (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CCC[C@@H]1O[C@H]1C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GRPFHQCQPWTJHI-JCGSOOFXSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-7-8-11-15(22-11)12-10(9-21-24(5,6)18(2,3)4)13(19)16-17(23-16)14(12)20/h11,14-17,20H,7-9H2,1-6H3/t11-,14+,15+,16+,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 354.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-[(2S,3S)-3-propyloxiran-2-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11772631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).