ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate

C21H34O3 — CID 74071513

IUPACethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCC2C(O)(CCC3C(C)(C)CCCC32C)C1
InChIInChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3
InChIKeyOGZWWKHOWAJYEN-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds2

About ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate

ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate (PubChem CID 74071513) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
PubChem CID74071513
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCC2C(O)(CCC3C(C)(C)CCCC32C)C1
InChIInChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3
InChIKeyOGZWWKHOWAJYEN-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
CID 89201793
ethyl 2-cyclobutylideneacetate
CID 15724666
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
2-(methylamino)ethyl (2E)-2-[(4bR)-4b,8,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 168954359
(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
CID 174159887
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
CID 11694282
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
CID 89007052
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate?
The IUPAC name of ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate (CID 74071513) is ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate is CCOC(=O)C=C1CCC2C(O)(CCC3C(C)(C)CCCC32C)C1.
What is the InChIKey of ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate?
The InChIKey is OGZWWKHOWAJYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3.
What are the key properties of ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate?
ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate has a molecular weight of 334.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate is sourced from PubChem (CID 74071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).