(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate

C22H34O4 — CID 163034083

IUPAC(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate
SMILESC=CC1(C)C=C2CC(OC(C)=O)C3C(C)(C)CCC(O)C3(C)C2(O)CC1
InChIInChI=1S/C22H34O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3
InChIKeyQZIJCWACYJJCEN-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.77
Rot. Bonds2

About (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate

(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate (PubChem CID 163034083) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate.

Molecular Properties

Compound Name(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate
PubChem CID163034083
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate
SMILESC=CC1(C)C=C2CC(OC(C)=O)C3C(C)(C)CCC(O)C3(C)C2(O)CC1
InChIInChI=1S/C22H34O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3
InChIKeyQZIJCWACYJJCEN-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
CID 163010945
[(3R,5R,6R,10R)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 146225314
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
(2S,4R,4aR,4bS,7R,10aS)-7-ethenyl-2,4,4b-trihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
CID 56599463
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-(2,2-difluoroethenyl)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 15858022
[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 13471792
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 18641535
[(3R,4aR,5S,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate
CID 163942930
[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
CID 163477845
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] carbamate
CID 14800795
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-pyrrolidin-1-ylacetate
CID 15610709

Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate?
The IUPAC name of (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate (CID 163034083) is (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate.
What is the SMILES notation for (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate?
The canonical SMILES for (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate is C=CC1(C)C=C2CC(OC(C)=O)C3C(C)(C)CCC(O)C3(C)C2(O)CC1.
What is the InChIKey of (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate?
The InChIKey is QZIJCWACYJJCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3.
What are the key properties of (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate?
(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate has a molecular weight of 362.51 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate is sourced from PubChem (CID 163034083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).