[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate

C22H34O2 — CID 102497675

IUPAC[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
SMILESC=CC1=CC[C@H]2[C@@H](C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1C
InChIInChI=1S/C22H34O2/c1-7-16-9-10-18-17(14(16)2)13-19(24-15(3)23)20-21(4,5)11-8-12-22(18,20)6/h7,9,14,17-20H,1,8,10-13H2,2-6H3/t14-,17-,18-,19+,20-,22+/m0/s1
InChIKeyHYHIOWBLMCOLTB-QBUJOIIVSA-N
MW330.51 g/mol
LogP5.54
Rot. Bonds2

About [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate

[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate (PubChem CID 102497675) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
PubChem CID102497675
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
SMILESC=CC1=CC[C@H]2[C@@H](C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1C
InChIInChI=1S/C22H34O2/c1-7-16-9-10-18-17(14(16)2)13-19(24-15(3)23)20-21(4,5)11-8-12-22(18,20)6/h7,9,14,17-20H,1,8,10-13H2,2-6H3/t14-,17-,18-,19+,20-,22+/m0/s1
InChIKeyHYHIOWBLMCOLTB-QBUJOIIVSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate with MolForge

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Related Compounds

(2R,4aS,4bR,8S,8aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-ol
CID 90659291
[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
CID 23628189
(2S,4aS,4bS,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
CID 122202619
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
CID 163037426
[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 11405267
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382
[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate
CID 163114105
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The IUPAC name of [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate (CID 102497675) is [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate is C=CC1=CC[C@H]2[C@@H](C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1C.
What is the InChIKey of [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The InChIKey is HYHIOWBLMCOLTB-QBUJOIIVSA-N. The full InChI is InChI=1S/C22H34O2/c1-7-16-9-10-18-17(14(16)2)13-19(24-15(3)23)20-21(4,5)11-8-12-22(18,20)6/h7,9,14,17-20H,1,8,10-13H2,2-6H3/t14-,17-,18-,19+,20-,22+/m0/s1.
What are the key properties of [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate has a molecular weight of 330.51 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 102497675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).