2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid

C26H32O7 — CID 71436697

IUPAC2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid
SMILESC=C1C(C2(C)CCC(=O)C(C)(C)C2CC(=O)O)CCC2(C)C(c3ccoc3)OC(=O)C3OC132
InChIInChI=1S/C26H32O7/c1-14-16(24(4)9-7-18(27)23(2,3)17(24)12-19(28)29)6-10-25(5)20(15-8-11-31-13-15)32-22(30)21-26(14,25)33-21/h8,11,13,16-17,20-21H,1,6-7,9-10,12H2,2-5H3,(H,28,29)
InChIKeyWUVVPKGOVSPUSJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.47
Rot. Bonds4

About 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid

2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid (PubChem CID 71436697) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid
PubChem CID71436697
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid
SMILESC=C1C(C2(C)CCC(=O)C(C)(C)C2CC(=O)O)CCC2(C)C(c3ccoc3)OC(=O)C3OC132
InChIInChI=1S/C26H32O7/c1-14-16(24(4)9-7-18(27)23(2,3)17(24)12-19(28)29)6-10-25(5)20(15-8-11-31-13-15)32-22(30)21-26(14,25)33-21/h8,11,13,16-17,20-21H,1,6-7,9-10,12H2,2-5H3,(H,28,29)
InChIKeyWUVVPKGOVSPUSJ-UHFFFAOYSA-N
XLogP4.47
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid with MolForge

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Related Compounds

methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate
CID 162962245
methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 163002256
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337
methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 163069216
methyl 2-[2-(4-acetyl-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 162903640
(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 58488738
3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
CID 25022666
(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
CID 162846961
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid (CID 71436697) is 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid is C=C1C(C2(C)CCC(=O)C(C)(C)C2CC(=O)O)CCC2(C)C(c3ccoc3)OC(=O)C3OC132.
What is the InChIKey of 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid?
The InChIKey is WUVVPKGOVSPUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O7/c1-14-16(24(4)9-7-18(27)23(2,3)17(24)12-19(28)29)6-10-25(5)20(15-8-11-31-13-15)32-22(30)21-26(14,25)33-21/h8,11,13,16-17,20-21H,1,6-7,9-10,12H2,2-5H3,(H,28,29).
What are the key properties of 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid?
2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid is sourced from PubChem (CID 71436697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).