(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione

C23H34O5 — CID 162928905

IUPAC(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
SMILESCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12
InChIInChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m1/s1
InChIKeyRXZCDZQEPIRHQP-XQFWAAQXSA-N
MW390.52 g/mol
LogP4.51
Rot. Bonds11

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

(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione (PubChem CID 162928905) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione.

Molecular Properties

Compound Name(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
PubChem CID162928905
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
SMILESCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12
InChIInChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m1/s1
InChIKeyRXZCDZQEPIRHQP-XQFWAAQXSA-N
XLogP4.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.51
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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Related Compounds

2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
3-nonanoyloxolane-2,4-dione
CID 91582235
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955565
1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
CID 102575878
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992392
1-(2,2-dimethylcyclopentyl)heptan-1-one
CID 107186757
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The IUPAC name of (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione (CID 162928905) is (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione.
What is the SMILES notation for (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The canonical SMILES for (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione is CCCCCCCC(=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 (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
The InChIKey is RXZCDZQEPIRHQP-XQFWAAQXSA-N. The full InChI is InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m1/s1.
What are the key properties of (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione?
(3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione has a molecular weight of 390.52 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione is sourced from PubChem (CID 162928905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).