(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione

C21H30O5 — CID 54576971

IUPAC(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
SMILESCCCCCC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12
InChIInChI=1S/C21H30O5/c1-5-7-8-10-17(23)18-16-12-14(11-15(22)9-6-2)13(3)19(24)21(16,4)26-20(18)25/h16,18H,5-12H2,1-4H3/t16-,18+,21-/m1/s1
InChIKeyOAXAUYWDGCZYAX-PLMTUMEDSA-N
MW362.47 g/mol
LogP3.73
Rot. Bonds9

About (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione

(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione (PubChem CID 54576971) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
PubChem CID54576971
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
SMILESCCCCCC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12
InChIInChI=1S/C21H30O5/c1-5-7-8-10-17(23)18-16-12-14(11-15(22)9-6-2)13(3)19(24)21(16,4)26-20(18)25/h16,18H,5-12H2,1-4H3/t16-,18+,21-/m1/s1
InChIKeyOAXAUYWDGCZYAX-PLMTUMEDSA-N
XLogP3.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.73
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,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The IUPAC name of (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione (CID 54576971) is (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione.
What is the SMILES notation for (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The canonical SMILES for (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione is CCCCCC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12.
What is the InChIKey of (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The InChIKey is OAXAUYWDGCZYAX-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H30O5/c1-5-7-8-10-17(23)18-16-12-14(11-15(22)9-6-2)13(3)19(24)21(16,4)26-20(18)25/h16,18H,5-12H2,1-4H3/t16-,18+,21-/m1/s1.
What are the key properties of (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione has a molecular weight of 362.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione is sourced from PubChem (CID 54576971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).