ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate

C20H28O2 — CID 142943737

IUPACethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C20H28O2/c1-5-22-18(21)15-7-9-16-14(13-15)8-10-17-19(2,3)11-6-12-20(16,17)4/h7,9,13,17H,5-6,8,10-12H2,1-4H3
InChIKeyHMLZFTPYYQAVKG-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.89
Rot. Bonds2

About ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate

ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate (PubChem CID 142943737) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
PubChem CID142943737
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C20H28O2/c1-5-22-18(21)15-7-9-16-14(13-15)8-10-17-19(2,3)11-6-12-20(16,17)4/h7,9,13,17H,5-6,8,10-12H2,1-4H3
InChIKeyHMLZFTPYYQAVKG-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate with MolForge

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Related Compounds

(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386054
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
ethyl 1,2-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 141309209
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
ethyl 6-(aminomethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386072
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693

Frequently Asked Questions

What is the IUPAC name of ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate?
The IUPAC name of ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate (CID 142943737) is ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate.
What is the SMILES notation for ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate?
The canonical SMILES for ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate is CCOC(=O)c1ccc2c(c1)CCC1C(C)(C)CCCC21C.
What is the InChIKey of ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate?
The InChIKey is HMLZFTPYYQAVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-22-18(21)15-7-9-16-14(13-15)8-10-17-19(2,3)11-6-12-20(16,17)4/h7,9,13,17H,5-6,8,10-12H2,1-4H3.
What are the key properties of ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate?
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 142943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).