ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate

C20H32O2 — CID 57015924

IUPACethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate
SMILESCCOC(=O)C1CCC2CCC3CC4CCCCC4CC3C21
InChIInChI=1S/C20H32O2/c1-2-22-20(21)17-10-9-13-7-8-16-11-14-5-3-4-6-15(14)12-18(16)19(13)17/h13-19H,2-12H2,1H3
InChIKeyLCORAVGVUCTICZ-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.82
Rot. Bonds2

About ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate

ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate (PubChem CID 57015924) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate
PubChem CID57015924
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nameethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate
SMILESCCOC(=O)C1CCC2CCC3CC4CCCCC4CC3C21
InChIInChI=1S/C20H32O2/c1-2-22-20(21)17-10-9-13-7-8-16-11-14-5-3-4-6-15(14)12-18(16)19(13)17/h13-19H,2-12H2,1H3
InChIKeyLCORAVGVUCTICZ-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate?
The IUPAC name of ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate (CID 57015924) is ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate is CCOC(=O)C1CCC2CCC3CC4CCCCC4CC3C21.
What is the InChIKey of ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate?
The InChIKey is LCORAVGVUCTICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-2-22-20(21)17-10-9-13-7-8-16-11-14-5-3-4-6-15(14)12-18(16)19(13)17/h13-19H,2-12H2,1H3.
What are the key properties of ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate?
ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate has a molecular weight of 304.47 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate is sourced from PubChem (CID 57015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).