[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate

C22H34O4 — CID 132516656

IUPAC[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(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/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeyQZIJCWACYJJCEN-WNHSNXHDSA-N
MW362.51 g/mol
LogP3.77
Rot. Bonds2

About [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate

[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate (PubChem CID 132516656) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(2R,4aR,4bR,5S,8aS,9R)-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[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID132516656
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(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/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeyQZIJCWACYJJCEN-WNHSNXHDSA-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'}

Analyze [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,4bR,5S,8aS,9R)-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 [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate (CID 132516656) is [(2R,4aR,4bR,5S,8aS,9R)-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 [(2R,4aR,4bR,5S,8aS,9R)-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 [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate is C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of [(2R,4aR,4bR,5S,8aS,9R)-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-WNHSNXHDSA-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/t16-,17+,18+,20+,21+,22-/m1/s1.
What are the key properties of [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate?
[(2R,4aR,4bR,5S,8aS,9R)-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 [(2R,4aR,4bR,5S,8aS,9R)-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 132516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).