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

C22H32O4 — CID 11726060

IUPAC[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
SMILESC=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C22H32O4/c1-8-21(6)17(24)13-16-20(5)11-10-18(25-14(2)23)19(3,4)15(20)9-12-22(16,7)26-21/h8,13,15,18H,1,9-12H2,2-7H3/t15?,18-,20-,21+,22+/m1/s1
InChIKeyAHDDQFFLMGYLBB-ZZCHGYQNSA-N
MW360.49 g/mol
LogP4.38
Rot. Bonds2

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

[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate (PubChem CID 11726060) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
PubChem CID11726060
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
SMILESC=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C22H32O4/c1-8-21(6)17(24)13-16-20(5)11-10-18(25-14(2)23)19(3,4)15(20)9-12-22(16,7)26-21/h8,13,15,18H,1,9-12H2,2-7H3/t15?,18-,20-,21+,22+/m1/s1
InChIKeyAHDDQFFLMGYLBB-ZZCHGYQNSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
[(3R,4aS,6aS,6aR,8aS,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 154827958
[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
CID 15618034
[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162977990
[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] acetate
CID 14262739
(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) acetate
CID 163084970
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate?
The IUPAC name of [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate (CID 11726060) is [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate.
What is the SMILES notation for [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate?
The canonical SMILES for [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate is C=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)C2=CC1=O.
What is the InChIKey of [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate?
The InChIKey is AHDDQFFLMGYLBB-ZZCHGYQNSA-N. The full InChI is InChI=1S/C22H32O4/c1-8-21(6)17(24)13-16-20(5)11-10-18(25-14(2)23)19(3,4)15(20)9-12-22(16,7)26-21/h8,13,15,18H,1,9-12H2,2-7H3/t15?,18-,20-,21+,22+/m1/s1.
What are the key properties of [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate?
[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate is sourced from PubChem (CID 11726060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).