[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium

C17H19O5+ — CID 163582112

IUPAC[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium
SMILES[H]/[O+]=C1\C2=C(C=C(/C=C/C)OC2)CC2C(C(C)=O)C(=O)OC12C
InChIInChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/p+1/b5-4+
InChIKeyGIKQHOXMDCDAPT-SNAWJCMRSA-O
MW303.33 g/mol
LogP1.86
Rot. Bonds2

About [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium

[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium (PubChem CID 163582112) has the molecular formula C17H19O5+ and a molecular weight of 303.33 g/mol. Its IUPAC name is [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium.

Molecular Properties

Compound Name[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium
PubChem CID163582112
Molecular FormulaC17H19O5+
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium
SMILES[H]/[O+]=C1\C2=C(C=C(/C=C/C)OC2)CC2C(C(C)=O)C(=O)OC12C
InChIInChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/p+1/b5-4+
InChIKeyGIKQHOXMDCDAPT-SNAWJCMRSA-O
XLogP1.86
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium?
The IUPAC name of [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium (CID 163582112) is [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium.
What is the SMILES notation for [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium?
The canonical SMILES for [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium is [H]/[O+]=C1\C2=C(C=C(/C=C/C)OC2)CC2C(C(C)=O)C(=O)OC12C.
What is the InChIKey of [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium?
The InChIKey is GIKQHOXMDCDAPT-SNAWJCMRSA-O. The full InChI is InChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/p+1/b5-4+.
What are the key properties of [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium?
[3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium has a molecular weight of 303.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-9a-methyl-2-oxo-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-9-ylidene]oxidanium is sourced from PubChem (CID 163582112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).