(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate

C21H26O6 — CID 21188192

IUPAC(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate
SMILESCCC(=O)OC1C=C2C=C3OC(=O)C(C)=C3CC2(C)C(C)C1OC(=O)CC
InChIInChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3
InChIKeyRBIMAPHJQCIXOT-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.37
Rot. Bonds4

About (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate

(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate (PubChem CID 21188192) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate.

Molecular Properties

Compound Name(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate
PubChem CID21188192
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate
SMILESCCC(=O)OC1C=C2C=C3OC(=O)C(C)=C3CC2(C)C(C)C1OC(=O)CC
InChIInChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3
InChIKeyRBIMAPHJQCIXOT-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate?
The IUPAC name of (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate (CID 21188192) is (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate.
What is the SMILES notation for (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate?
The canonical SMILES for (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate is CCC(=O)OC1C=C2C=C3OC(=O)C(C)=C3CC2(C)C(C)C1OC(=O)CC.
What is the InChIKey of (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate?
The InChIKey is RBIMAPHJQCIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3.
What are the key properties of (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate?
(3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate has a molecular weight of 374.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate is sourced from PubChem (CID 21188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).