[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate

C22H24O4 — CID 164623299

IUPAC[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H24O4/c1-13-9-10-17(25-21(24)15-7-5-4-6-8-15)22(3)12-11-16-14(2)20(23)26-19(16)18(13)22/h4-9,16-19H,2,10-12H2,1,3H3/t16-,17+,18+,19-,22-/m0/s1
InChIKeyFGAHGKNJWZZDTB-TZDBLYRBSA-N
MW352.43 g/mol
LogP4.08
Rot. Bonds2

About [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate

[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate (PubChem CID 164623299) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
PubChem CID164623299
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H24O4/c1-13-9-10-17(25-21(24)15-7-5-4-6-8-15)22(3)12-11-16-14(2)20(23)26-19(16)18(13)22/h4-9,16-19H,2,10-12H2,1,3H3/t16-,17+,18+,19-,22-/m0/s1
InChIKeyFGAHGKNJWZZDTB-TZDBLYRBSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
1-O-[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-O-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl] butanedioate
CID 164627335
(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
CID 162911590
[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 101306811
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14589132
5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14467711
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate?
The IUPAC name of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate (CID 164623299) is [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate.
What is the SMILES notation for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate?
The canonical SMILES for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate?
The InChIKey is FGAHGKNJWZZDTB-TZDBLYRBSA-N. The full InChI is InChI=1S/C22H24O4/c1-13-9-10-17(25-21(24)15-7-5-4-6-8-15)22(3)12-11-16-14(2)20(23)26-19(16)18(13)22/h4-9,16-19H,2,10-12H2,1,3H3/t16-,17+,18+,19-,22-/m0/s1.
What are the key properties of [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate?
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate has a molecular weight of 352.43 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate is sourced from PubChem (CID 164623299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).