5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione

C15H18O5 — CID 74155535

IUPAC5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione
SMILESC=CC12COC(=O)C(=C)C1C1OC(=O)C(C)C1C(O)C2
InChIInChI=1S/C15H18O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,7,9-12,16H,1,3,5-6H2,2H3
InChIKeyWTCWDHQLVIQMJY-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.83
Rot. Bonds1

About 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione

5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione (PubChem CID 74155535) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione.

Molecular Properties

Compound Name5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione
PubChem CID74155535
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione
SMILESC=CC12COC(=O)C(=C)C1C1OC(=O)C(C)C1C(O)C2
InChIInChI=1S/C15H18O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,7,9-12,16H,1,3,5-6H2,2H3
InChIKeyWTCWDHQLVIQMJY-UHFFFAOYSA-N
XLogP0.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8-dihydroxy-3-methyl-6-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-9,2'-oxirane]-2-one
CID 11119471
(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163056398
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
2-[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoic acid
CID 162893543
(3S,3aR,4S,6aR,9S,9aS,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 10800690
(3S,3aR,4S,6aR,8S,9R,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992585
(3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992582
4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 162977726

Frequently Asked Questions

What is the IUPAC name of 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione?
The IUPAC name of 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione (CID 74155535) is 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione.
What is the SMILES notation for 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione?
The canonical SMILES for 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione is C=CC12COC(=O)C(=C)C1C1OC(=O)C(C)C1C(O)C2.
What is the InChIKey of 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione?
The InChIKey is WTCWDHQLVIQMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,7,9-12,16H,1,3,5-6H2,2H3.
What are the key properties of 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione?
5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione has a molecular weight of 278.30 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-ethenyl-4-hydroxy-3-methyl-9-methylidene-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromene-2,8-dione is sourced from PubChem (CID 74155535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).