3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

C21H26O5 — CID 131751082

IUPAC3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C\C1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C(=O)CCCCC)C1C2
InChIInChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5-
InChIKeyXXKNHBAFFJINCK-YVMONPNESA-N
MW358.43 g/mol
LogP3.44
Rot. Bonds6

About 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 131751082) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID131751082
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C\C1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C(=O)CCCCC)C1C2
InChIInChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5-
InChIKeyXXKNHBAFFJINCK-YVMONPNESA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (CID 131751082) is 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is C/C=C\C1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C(=O)CCCCC)C1C2.
What is the InChIKey of 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is XXKNHBAFFJINCK-YVMONPNESA-N. The full InChI is InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5-.
What are the key properties of 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione has a molecular weight of 358.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 131751082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).