ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate

C23H32O3S — CID 91476118

IUPACethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC(OC(=O)C1CCC2SC2C1)(c1ccccc1)C1CCC2OC2C1
InChIInChI=1S/C21H26O3S.C2H6/c1-21(14-5-3-2-4-6-14,15-8-9-16-17(12-15)23-16)24-20(22)13-7-10-18-19(11-13)25-18;1-2/h2-6,13,15-19H,7-12H2,1H3;1-2H3
InChIKeyGHXQXZRJORQOJE-UHFFFAOYSA-N
MW388.57 g/mol
LogP5.32
Rot. Bonds4

About ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate

ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 91476118) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID91476118
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Nameethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC(OC(=O)C1CCC2SC2C1)(c1ccccc1)C1CCC2OC2C1
InChIInChI=1S/C21H26O3S.C2H6/c1-21(14-5-3-2-4-6-14,15-8-9-16-17(12-15)23-16)24-20(22)13-7-10-18-19(11-13)25-18;1-2/h2-6,13,15-19H,7-12H2,1H3;1-2H3
InChIKeyGHXQXZRJORQOJE-UHFFFAOYSA-N
XLogP5.32
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate (CID 91476118) is ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate is CC.CC(OC(=O)C1CCC2SC2C1)(c1ccccc1)C1CCC2OC2C1.
What is the InChIKey of ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GHXQXZRJORQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S.C2H6/c1-21(14-5-3-2-4-6-14,15-8-9-16-17(12-15)23-16)24-20(22)13-7-10-18-19(11-13)25-18;1-2/h2-6,13,15-19H,7-12H2,1H3;1-2H3.
What are the key properties of ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 388.57 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 91476118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).