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

C20H28O3 — CID 25156380

IUPAC(2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione
SMILESC=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6-7,13,15,17,23H,1,8-11H2,2-5H3/t13-,15-,17-,19+,20+/m0/s1
InChIKeyZTJAMBHQVLABGR-HKIZTLLZSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds1

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

(2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione (PubChem CID 25156380) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione.

Molecular Properties

Compound Name(2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione
PubChem CID25156380
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione
SMILESC=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6-7,13,15,17,23H,1,8-11H2,2-5H3/t13-,15-,17-,19+,20+/m0/s1
InChIKeyZTJAMBHQVLABGR-HKIZTLLZSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione?
The IUPAC name of (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione (CID 25156380) is (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione.
What is the SMILES notation for (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione?
The canonical SMILES for (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione is C=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@H]2CC1=O.
What is the InChIKey of (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione?
The InChIKey is ZTJAMBHQVLABGR-HKIZTLLZSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6-7,13,15,17,23H,1,8-11H2,2-5H3/t13-,15-,17-,19+,20+/m0/s1.
What are the key properties of (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione?
(2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione has a molecular weight of 316.44 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,7R,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione is sourced from PubChem (CID 25156380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).