(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate

C18H26O3 — CID 163027418

IUPAC(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate
SMILESCCC(=O)OC1c2c(C)coc2CC2CCCC(C)C21C
InChIInChI=1S/C18H26O3/c1-5-15(19)21-17-16-11(2)10-20-14(16)9-13-8-6-7-12(3)18(13,17)4/h10,12-13,17H,5-9H2,1-4H3
InChIKeySQDGWITYLAENDE-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.58
Rot. Bonds2

About (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate

(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate (PubChem CID 163027418) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate.

Molecular Properties

Compound Name(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate
PubChem CID163027418
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate
SMILESCCC(=O)OC1c2c(C)coc2CC2CCCC(C)C21C
InChIInChI=1S/C18H26O3/c1-5-15(19)21-17-16-11(2)10-20-14(16)9-13-8-6-7-12(3)18(13,17)4/h10,12-13,17H,5-9H2,1-4H3
InChIKeySQDGWITYLAENDE-UHFFFAOYSA-N
XLogP4.58
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate?
The IUPAC name of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate (CID 163027418) is (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate.
What is the SMILES notation for (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate?
The canonical SMILES for (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate is CCC(=O)OC1c2c(C)coc2CC2CCCC(C)C21C.
What is the InChIKey of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate?
The InChIKey is SQDGWITYLAENDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-15(19)21-17-16-11(2)10-20-14(16)9-13-8-6-7-12(3)18(13,17)4/h10,12-13,17H,5-9H2,1-4H3.
What are the key properties of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate?
(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate has a molecular weight of 290.40 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate is sourced from PubChem (CID 163027418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).