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

C38H57NO4Si — CID 143170833

IUPAC(3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCC(C)[Si](CCCC1(C)CCCCC1)(O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)C(C)C
InChIInChI=1S/C38H57NO4Si/c1-28(2)44(29(3)4,25-13-24-38(6)22-11-8-12-23-38)43-30(5)36-34-27-41-37(40)35(34)39(42-36)26-33-20-18-32(19-21-33)17-16-31-14-9-7-10-15-31/h14,18-21,28-30,34-36H,7-13,15,22-27H2,1-6H3/t30-,34-,35-,36+/m1/s1
InChIKeyCIJZGOROPQPFSM-MGCMMHMJSA-N
MW619.96 g/mol
LogP9.12
Rot. Bonds11

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

(3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 143170833) has the molecular formula C38H57NO4Si and a molecular weight of 619.96 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID143170833
Molecular FormulaC38H57NO4Si
Molecular Weight619.96 g/mol
Exact Mass619.41
IUPAC Name(3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCC(C)[Si](CCCC1(C)CCCCC1)(O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)C(C)C
InChIInChI=1S/C38H57NO4Si/c1-28(2)44(29(3)4,25-13-24-38(6)22-11-8-12-23-38)43-30(5)36-34-27-41-37(40)35(34)39(42-36)26-33-20-18-32(19-21-33)17-16-31-14-9-7-10-15-31/h14,18-21,28-30,34-36H,7-13,15,22-27H2,1-6H3/t30-,34-,35-,36+/m1/s1
InChIKeyCIJZGOROPQPFSM-MGCMMHMJSA-N
XLogP9.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.96
LogP ≤ 59.12
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)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 143170833) is (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is CC(C)[Si](CCCC1(C)CCCCC1)(O[C@H](C)[C@@H]1ON(Cc2ccc(C#CC3=CCCCC3)cc2)[C@H]2C(=O)OC[C@@H]12)C(C)C.
What is the InChIKey of (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is CIJZGOROPQPFSM-MGCMMHMJSA-N. The full InChI is InChI=1S/C38H57NO4Si/c1-28(2)44(29(3)4,25-13-24-38(6)22-11-8-12-23-38)43-30(5)36-34-27-41-37(40)35(34)39(42-36)26-33-20-18-32(19-21-33)17-16-31-14-9-7-10-15-31/h14,18-21,28-30,34-36H,7-13,15,22-27H2,1-6H3/t30-,34-,35-,36+/m1/s1.
What are the key properties of (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 619.96 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-3-[(1R)-1-[3-(1-methylcyclohexyl)propyl-di(propan-2-yl)silyl]oxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 143170833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).