[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate

C22H34O3 — CID 71725774

IUPAC[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1
InChIInChI=1S/C22H34O3/c1-7-21(5)12-15-8-9-17-20(3,4)18(24)10-11-22(17,6)19(15)16(13-21)25-14(2)23/h7,12,16-19,24H,1,8-11,13H2,2-6H3/t16-,17+,18+,19-,21-,22+/m1/s1
InChIKeyICHSDMXTKNHIEL-KFTRMCEUSA-N
MW346.51 g/mol
LogP4.65
Rot. Bonds2

About [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate

[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate (PubChem CID 71725774) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate
PubChem CID71725774
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1
InChIInChI=1S/C22H34O3/c1-7-21(5)12-15-8-9-17-20(3,4)18(24)10-11-22(17,6)19(15)16(13-21)25-14(2)23/h7,12,16-19,24H,1,8-11,13H2,2-6H3/t16-,17+,18+,19-,21-,22+/m1/s1
InChIKeyICHSDMXTKNHIEL-KFTRMCEUSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate?
The IUPAC name of [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate (CID 71725774) is [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate.
What is the SMILES notation for [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate?
The canonical SMILES for [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate is C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1.
What is the InChIKey of [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate?
The InChIKey is ICHSDMXTKNHIEL-KFTRMCEUSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-21(5)12-15-8-9-17-20(3,4)18(24)10-11-22(17,6)19(15)16(13-21)25-14(2)23/h7,12,16-19,24H,1,8-11,13H2,2-6H3/t16-,17+,18+,19-,21-,22+/m1/s1.
What are the key properties of [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate?
[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate is sourced from PubChem (CID 71725774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).