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

C22H34O6 — CID 13471717

IUPAC[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1
InChIKeySUZLHDUTVMZSEV-WESICCPUSA-N
MW394.51 g/mol
LogP2.40
Rot. Bonds2

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

[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate (PubChem CID 13471717) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
PubChem CID13471717
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1
InChIKeySUZLHDUTVMZSEV-WESICCPUSA-N
XLogP2.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The IUPAC name of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate (CID 13471717) is [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The InChIKey is SUZLHDUTVMZSEV-WESICCPUSA-N. The full InChI is InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1.
What are the key properties of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 13471717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).