[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate

C19H24O4 — CID 70240691

IUPAC[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate
SMILESCCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(CC)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3/t11-,15-,19+/m0/s1
InChIKeyRBZCRSDYEFQRCZ-SGJUXQJHSA-N
MW316.40 g/mol
LogP3.83
Rot. Bonds3

About [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate

[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate (PubChem CID 70240691) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate
PubChem CID70240691
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate
SMILESCCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(CC)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3/t11-,15-,19+/m0/s1
InChIKeyRBZCRSDYEFQRCZ-SGJUXQJHSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate?
The IUPAC name of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate (CID 70240691) is [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate.
What is the SMILES notation for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate?
The canonical SMILES for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate is CCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(CC)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate?
The InChIKey is RBZCRSDYEFQRCZ-SGJUXQJHSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3/t11-,15-,19+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate?
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate has a molecular weight of 316.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate is sourced from PubChem (CID 70240691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).