(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione

C20H28O4 — CID 162917366

IUPAC(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
SMILESC=C[C@]1(C)C(=O)C2=C([C@@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O4/c1-6-19(4)16(23)11-7-8-12-18(2,3)13(21)9-10-20(12,5)14(11)15(22)17(19)24/h6,12,15,17,22,24H,1,7-10H2,2-5H3/t12-,15+,17-,19+,20-/m0/s1
InChIKeyDQIYJABFJIVYHD-DMGFCFIOSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds1

About (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione

(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione (PubChem CID 162917366) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione.

Molecular Properties

Compound Name(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
PubChem CID162917366
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
SMILESC=C[C@]1(C)C(=O)C2=C([C@@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O4/c1-6-19(4)16(23)11-7-8-12-18(2,3)13(21)9-10-20(12,5)14(11)15(22)17(19)24/h6,12,15,17,22,24H,1,7-10H2,2-5H3/t12-,15+,17-,19+,20-/m0/s1
InChIKeyDQIYJABFJIVYHD-DMGFCFIOSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione with MolForge

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Related Compounds

2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917365
(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one
CID 167632082
(4aS,4bR,6S,7R,10aS)-7-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 163030361
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
CID 163098759
(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 162877431
(4aR,4bR,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 162895238

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione?
The IUPAC name of (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione (CID 162917366) is (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione.
What is the SMILES notation for (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione?
The canonical SMILES for (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione is C=C[C@]1(C)C(=O)C2=C([C@@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione?
The InChIKey is DQIYJABFJIVYHD-DMGFCFIOSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-19(4)16(23)11-7-8-12-18(2,3)13(21)9-10-20(12,5)14(11)15(22)17(19)24/h6,12,15,17,22,24H,1,7-10H2,2-5H3/t12-,15+,17-,19+,20-/m0/s1.
What are the key properties of (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione?
(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione is sourced from PubChem (CID 162917366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).