[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate

C22H34O5 — CID 10068236

IUPAC[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1
InChIInChI=1S/C22H34O5/c1-8-20(5)11-14(24)17-21(6,27-20)12-15(26-13(2)23)18-19(3,4)10-9-16(25)22(17,18)7/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-/m1/s1
InChIKeyWGDVDWPPNILGMG-GJLUKNDPSA-N
MW378.51 g/mol
LogP3.43
Rot. Bonds2

About [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate

[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate (PubChem CID 10068236) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate.

Molecular Properties

Compound Name[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
PubChem CID10068236
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1
InChIInChI=1S/C22H34O5/c1-8-20(5)11-14(24)17-21(6,27-20)12-15(26-13(2)23)18-19(3,4)10-9-16(25)22(17,18)7/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-/m1/s1
InChIKeyWGDVDWPPNILGMG-GJLUKNDPSA-N
XLogP3.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate?
The IUPAC name of [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate (CID 10068236) is [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate.
What is the SMILES notation for [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate?
The canonical SMILES for [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate is C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate?
The InChIKey is WGDVDWPPNILGMG-GJLUKNDPSA-N. The full InChI is InChI=1S/C22H34O5/c1-8-20(5)11-14(24)17-21(6,27-20)12-15(26-13(2)23)18-19(3,4)10-9-16(25)22(17,18)7/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-/m1/s1.
What are the key properties of [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate?
[(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6R,6aS,10S,10aS,10bR)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate is sourced from PubChem (CID 10068236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).