(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione

C26H34O5 — CID 168295244

IUPAC(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C
InChIInChI=1S/C26H34O5/c1-5-6-7-8-9-10-11-12-13-17(2)24(28)22-23-20-16-30-18(3)14-19(20)15-21(27)26(23,4)31-25(22)29/h14-17H,5-13H2,1-4H3/t17-,26+/m1/s1
InChIKeyVWGYSDWIZCHBOH-QUGAMOGWSA-N
MW426.50 g/mol
LogP5.90
Rot. Bonds11

About (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione

(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 168295244) has the molecular formula C26H34O5 and a molecular weight of 426.50 g/mol. Its IUPAC name is (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID168295244
Molecular FormulaC26H34O5
Molecular Weight426.50 g/mol
Exact Mass426.24
IUPAC Name(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C
InChIInChI=1S/C26H34O5/c1-5-6-7-8-9-10-11-12-13-17(2)24(28)22-23-20-16-30-18(3)14-19(20)15-21(27)26(23,4)31-25(22)29/h14-17H,5-13H2,1-4H3/t17-,26+/m1/s1
InChIKeyVWGYSDWIZCHBOH-QUGAMOGWSA-N
XLogP5.90
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity885

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione (CID 168295244) is (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione is CCCCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C.
What is the InChIKey of (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is VWGYSDWIZCHBOH-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H34O5/c1-5-6-7-8-9-10-11-12-13-17(2)24(28)22-23-20-16-30-18(3)14-19(20)15-21(27)26(23,4)31-25(22)29/h14-17H,5-13H2,1-4H3/t17-,26+/m1/s1.
What are the key properties of (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione?
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 426.50 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 168295244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).