(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C32H47NO4Si — CID 58593270

IUPAC(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C32H47NO4Si/c1-7-8-20-38(23(2)3,24(4)5)37-25(6)31-29-22-35-32(34)30(29)33(36-31)21-28-18-16-27(17-19-28)15-14-26-12-10-9-11-13-26/h12,16-19,23-25,29-31H,7-11,13,20-22H2,1-6H3/t25-,29-,30-,31+/m1/s1
InChIKeyYFIJPYDFYYEYEY-DWNPXIOKSA-N
MW537.82 g/mol
LogP7.17
Rot. Bonds10

About (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58593270) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58593270
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Name(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C32H47NO4Si/c1-7-8-20-38(23(2)3,24(4)5)37-25(6)31-29-22-35-32(34)30(29)33(36-31)21-28-18-16-27(17-19-28)15-14-26-12-10-9-11-13-26/h12,16-19,23-25,29-31H,7-11,13,20-22H2,1-6H3/t25-,29-,30-,31+/m1/s1
InChIKeyYFIJPYDFYYEYEY-DWNPXIOKSA-N
XLogP7.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58593270) is (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is CCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is YFIJPYDFYYEYEY-DWNPXIOKSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-7-8-20-38(23(2)3,24(4)5)37-25(6)31-29-22-35-32(34)30(29)33(36-31)21-28-18-16-27(17-19-28)15-14-26-12-10-9-11-13-26/h12,16-19,23-25,29-31H,7-11,13,20-22H2,1-6H3/t25-,29-,30-,31+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 537.82 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58593270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).