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

C21H24O5 — CID 162911979

IUPAC(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C21H24O5/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/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
InChIKeyGFSMXLMQRWMHON-RVEJDSBJSA-N
MW356.42 g/mol
LogP3.57
Rot. Bonds6

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

(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 162911979) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID162911979
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C21H24O5/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/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
InChIKeyGFSMXLMQRWMHON-RVEJDSBJSA-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 (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione (CID 162911979) is (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione is C/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1.
What is the InChIKey of (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is GFSMXLMQRWMHON-RVEJDSBJSA-N. The full InChI is InChI=1S/C21H24O5/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/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1.
What are the key properties of (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-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 (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 162911979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).