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

C24H36O7 — CID 54145227

IUPAC[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C(O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H36O7/c1-9-22(6)12-15(27)18-23(7)16(29-13(2)25)10-11-21(4,5)19(23)17(28)20(30-14(3)26)24(18,8)31-22/h9,16-20,28H,1,10-12H2,2-8H3/t16-,17?,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyODXFPMCQSGFEGE-VOKJSDNASA-N
MW436.55 g/mol
LogP2.98
Rot. Bonds3

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

[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate (PubChem CID 54145227) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
PubChem CID54145227
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C(O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H36O7/c1-9-22(6)12-15(27)18-23(7)16(29-13(2)25)10-11-21(4,5)19(23)17(28)20(30-14(3)26)24(18,8)31-22/h9,16-20,28H,1,10-12H2,2-8H3/t16-,17?,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyODXFPMCQSGFEGE-VOKJSDNASA-N
XLogP2.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate?
The IUPAC name of [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate (CID 54145227) is [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate.
What is the SMILES notation for [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate?
The canonical SMILES for [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C(O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate?
The InChIKey is ODXFPMCQSGFEGE-VOKJSDNASA-N. The full InChI is InChI=1S/C24H36O7/c1-9-22(6)12-15(27)18-23(7)16(29-13(2)25)10-11-21(4,5)19(23)17(28)20(30-14(3)26)24(18,8)31-22/h9,16-20,28H,1,10-12H2,2-8H3/t16-,17?,18+,19-,20-,22-,23+,24-/m0/s1.
What are the key properties of [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate?
[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate is sourced from PubChem (CID 54145227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).