(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C21H24O5 — CID 162992390

IUPAC(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1
InChIInChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3/b8-5+/t18-,19-,21-/m0/s1
InChIKeyNUJXNRMLMKAJSY-DTRPWHIGSA-N
MW356.42 g/mol
LogP3.57
Rot. Bonds6

About (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 162992390) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID162992390
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1
InChIInChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3/b8-5+/t18-,19-,21-/m0/s1
InChIKeyNUJXNRMLMKAJSY-DTRPWHIGSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.57
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 (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 162992390) is (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is C/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1.
What is the InChIKey of (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is NUJXNRMLMKAJSY-DTRPWHIGSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3/b8-5+/t18-,19-,21-/m0/s1.
What are the key properties of (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 356.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162992390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).