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

C25H32O7 — CID 162903640

IUPACmethyl 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
SMILESC=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(C(C)=O)OC(=O)C3OC132
InChIInChI=1S/C25H32O7/c1-13-15(23(5)10-9-17(27)22(3,4)16(23)12-18(28)30-7)8-11-24(6)19(14(2)26)31-21(29)20-25(13,24)32-20/h9-10,15-16,19-20H,1,8,11-12H2,2-7H3
InChIKeyQFTAQYGIFPKYDK-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.96
Rot. Bonds4

About 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

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 (PubChem CID 162903640) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162903640
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Namemethyl 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
SMILESC=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(C(C)=O)OC(=O)C3OC132
InChIInChI=1S/C25H32O7/c1-13-15(23(5)10-9-17(27)22(3,4)16(23)12-18(28)30-7)8-11-24(6)19(14(2)26)31-21(29)20-25(13,24)32-20/h9-10,15-16,19-20H,1,8,11-12H2,2-7H3
InChIKeyQFTAQYGIFPKYDK-UHFFFAOYSA-N
XLogP2.96
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 6326189
[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24763740
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
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
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
(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
methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
CID 163088182
methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate
CID 164574422
[(1S,2R,4S,7R,8S,12R,19R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162911111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(C(C)=O)OC(=O)C3OC132.
What is the InChIKey of 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?
The InChIKey is QFTAQYGIFPKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-13-15(23(5)10-9-17(27)22(3,4)16(23)12-18(28)30-7)8-11-24(6)19(14(2)26)31-21(29)20-25(13,24)32-20/h9-10,15-16,19-20H,1,8,11-12H2,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 444.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).