ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C22H36O3 — CID 21136234

IUPACethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC2(C)C3=CCC(C)(CCO)CC3CCC12
InChIInChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3
InChIKeyABRHPHFFFQBKRD-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.88
Rot. Bonds4

About ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 21136234) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID21136234
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC2(C)C3=CCC(C)(CCO)CC3CCC12
InChIInChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3
InChIKeyABRHPHFFFQBKRD-UHFFFAOYSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 59076761
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbohydrazide
CID 101102224
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
CID 143402296
(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 88916020
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
3-[[(1S,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162998104
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 44559244

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 21136234) is ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is CCOC(=O)C1(C)CCCC2(C)C3=CCC(C)(CCO)CC3CCC12.
What is the InChIKey of ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is ABRHPHFFFQBKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3.
What are the key properties of ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 348.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 21136234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).