(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one

C17H32O3Si — CID 10881526

IUPAC(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one
SMILESC/C=C(/C)[C@H]1COC(=O)[C@@H]1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-8-13(2)15-12-19-16(18)14(15)10-9-11-20-21(6,7)17(3,4)5/h8,14-15H,9-12H2,1-7H3/b13-8-/t14-,15-/m1/s1
InChIKeyGBCQOGNZXNAHER-CDWBCPPQSA-N
MW312.53 g/mol
LogP4.54
Rot. Bonds6

About (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one

(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one (PubChem CID 10881526) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one
PubChem CID10881526
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one
SMILESC/C=C(/C)[C@H]1COC(=O)[C@@H]1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-8-13(2)15-12-19-16(18)14(15)10-9-11-20-21(6,7)17(3,4)5/h8,14-15H,9-12H2,1-7H3/b13-8-/t14-,15-/m1/s1
InChIKeyGBCQOGNZXNAHER-CDWBCPPQSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321628
(3aR,7aR)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321637
(3aS,7aR)-5-((tert-butyldimethylsilyl)oxy)-3a,6,7,7a-tetrahydroisobenzofuran-1(3H)-one
CID 137321649
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 54598135
(3aR,7aR)-4-methyl-5-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101879438
ethyl (1R)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 134835004
4,7-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 134943297
ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 139123017
Methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-dimethylcyclopenten-1-yl)pentanoate
CID 10991451
ethyl (3aS,6S,7R,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole-7-carboxylate
CID 11097144
methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11151987

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one?
The IUPAC name of (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one (CID 10881526) is (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one.
What is the SMILES notation for (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one?
The canonical SMILES for (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one is C/C=C(/C)[C@H]1COC(=O)[C@@H]1CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one?
The InChIKey is GBCQOGNZXNAHER-CDWBCPPQSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-13(2)15-12-19-16(18)14(15)10-9-11-20-21(6,7)17(3,4)5/h8,14-15H,9-12H2,1-7H3/b13-8-/t14-,15-/m1/s1.
What are the key properties of (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one?
(3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one has a molecular weight of 312.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(Z)-but-2-en-2-yl]-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-one is sourced from PubChem (CID 10881526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).