benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate

C20H24O4 — CID 134176108

IUPACbenzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
SMILESO=C1CC2(C(=O)OCc3ccccc3)CCCC3CCCC[C@]32O1
InChIInChI=1S/C20H24O4/c21-17-13-19(18(22)23-14-15-7-2-1-3-8-15)11-6-10-16-9-4-5-12-20(16,19)24-17/h1-3,7-8,16H,4-6,9-14H2/t16?,19?,20-/m0/s1
InChIKeyYPWNLUXSWJNUED-GQOXECLESA-N
MW328.41 g/mol
LogP3.78
Rot. Bonds3

About benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate

benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate (PubChem CID 134176108) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate.

Molecular Properties

Compound Namebenzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
PubChem CID134176108
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namebenzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
SMILESO=C1CC2(C(=O)OCc3ccccc3)CCCC3CCCC[C@]32O1
InChIInChI=1S/C20H24O4/c21-17-13-19(18(22)23-14-15-7-2-1-3-8-15)11-6-10-16-9-4-5-12-20(16,19)24-17/h1-3,7-8,16H,4-6,9-14H2/t16?,19?,20-/m0/s1
InChIKeyYPWNLUXSWJNUED-GQOXECLESA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate with MolForge

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Related Compounds

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CID 175022873

Frequently Asked Questions

What is the IUPAC name of benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate?
The IUPAC name of benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate (CID 134176108) is benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate.
What is the SMILES notation for benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate?
The canonical SMILES for benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate is O=C1CC2(C(=O)OCc3ccccc3)CCCC3CCCC[C@]32O1.
What is the InChIKey of benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate?
The InChIKey is YPWNLUXSWJNUED-GQOXECLESA-N. The full InChI is InChI=1S/C20H24O4/c21-17-13-19(18(22)23-14-15-7-2-1-3-8-15)11-6-10-16-9-4-5-12-20(16,19)24-17/h1-3,7-8,16H,4-6,9-14H2/t16?,19?,20-/m0/s1.
What are the key properties of benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate?
benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate is sourced from PubChem (CID 134176108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).