2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione

C19H20O5 — CID 162867627

IUPAC2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
SMILESCC12CC=C3C(=O)OC(c4ccoc4)CC3(C)C1C(O)C=CC2=O
InChIInChI=1S/C19H20O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-6,8,10,13-14,16,20H,7,9H2,1-2H3
InChIKeyBIASRRRDJDMDEH-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.73
Rot. Bonds1

About 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione

2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione (PubChem CID 162867627) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione.

Molecular Properties

Compound Name2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
PubChem CID162867627
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
SMILESCC12CC=C3C(=O)OC(c4ccoc4)CC3(C)C1C(O)C=CC2=O
InChIInChI=1S/C19H20O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-6,8,10,13-14,16,20H,7,9H2,1-2H3
InChIKeyBIASRRRDJDMDEH-UHFFFAOYSA-N
XLogP2.73
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(furan-3-yl)-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 56671447
(1R,2S,3S,5R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 44589004
(1R,2S,3S,5S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 71473390
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
(2S)-2-(furan-3-yl)-5-(hydroxymethyl)-2,3-dihydropyran-6-one
CID 46209877
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
CID 162915943
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
CID 163188236
(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione
CID 163007138
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione?
The IUPAC name of 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione (CID 162867627) is 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione.
What is the SMILES notation for 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione?
The canonical SMILES for 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione is CC12CC=C3C(=O)OC(c4ccoc4)CC3(C)C1C(O)C=CC2=O.
What is the InChIKey of 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione?
The InChIKey is BIASRRRDJDMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-6,8,10,13-14,16,20H,7,9H2,1-2H3.
What are the key properties of 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione?
2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione has a molecular weight of 328.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione is sourced from PubChem (CID 162867627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).