[(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

C22H32O6 — CID 14262739

IUPAC[(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
SMILESC=C[C@@]1(C)O[C@@]2(C)C(=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C22H32O6/c1-8-20(5)15(24)10-14-21(6)13(9-17(26)22(14,7)28-20)19(3,4)18(11-16(21)25)27-12(2)23/h8,13-14,16,18,25H,1,9-11H2,2-7H3/t13-,14+,16-,18+,20-,21-,22-/m1/s1
InChIKeyGQTQBQHCRGHKIS-YZWGZPCKSA-N
MW392.49 g/mol
LogP2.61
Rot. Bonds2

About [(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

[(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 (PubChem CID 14262739) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14262739
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(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
SMILESC=C[C@@]1(C)O[C@@]2(C)C(=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C22H32O6/c1-8-20(5)15(24)10-14-21(6)13(9-17(26)22(14,7)28-20)19(3,4)18(11-16(21)25)27-12(2)23/h8,13-14,16,18,25H,1,9-11H2,2-7H3/t13-,14+,16-,18+,20-,21-,22-/m1/s1
InChIKeyGQTQBQHCRGHKIS-YZWGZPCKSA-N
XLogP2.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(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
(3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14414560
[(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
[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
CID 102157151
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
CID 10926937
[(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
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13S)-3-acetyloxy-2,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 15381744
(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate
CID 162912966
[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
CID 139587903

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]1(C)O[C@@]2(C)C(=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H]2CC1=O.
What is the InChIKey of [(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?
The InChIKey is GQTQBQHCRGHKIS-YZWGZPCKSA-N. The full InChI is InChI=1S/C22H32O6/c1-8-20(5)15(24)10-14-21(6)13(9-17(26)22(14,7)28-20)19(3,4)18(11-16(21)25)27-12(2)23/h8,13-14,16,18,25H,1,9-11H2,2-7H3/t13-,14+,16-,18+,20-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.49 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14262739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).