(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate

C22H36O4 — CID 537623

IUPAC(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
SMILESC=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(O)C1OC(C)=O
InChIInChI=1S/C22H36O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15-18,24-25H,1,8-13H2,2-6H3
InChIKeyZLXFAFSVJZYPKA-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.85
Rot. Bonds2

About (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate

(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate (PubChem CID 537623) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate.

Molecular Properties

Compound Name(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
PubChem CID537623
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
SMILESC=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(O)C1OC(C)=O
InChIInChI=1S/C22H36O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15-18,24-25H,1,8-13H2,2-6H3
InChIKeyZLXFAFSVJZYPKA-UHFFFAOYSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.85
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,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(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
(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 163067033
(4aS,4bR,7S,8aS,10R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 134815158
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119
[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
CID 10522685
[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
CID 102064052
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 177429333
(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
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211

Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate?
The IUPAC name of (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate (CID 537623) is (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate.
What is the SMILES notation for (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate?
The canonical SMILES for (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate is C=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(O)C1OC(C)=O.
What is the InChIKey of (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate?
The InChIKey is ZLXFAFSVJZYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15-18,24-25H,1,8-13H2,2-6H3.
What are the key properties of (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate?
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate has a molecular weight of 364.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate is sourced from PubChem (CID 537623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).