(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one

C21H23FO2 — CID 126545406

IUPAC(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC#CC[C@H]1C[C@]2(C(C)Cc3ccc(C)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H23FO2/c1-4-5-17-13-21(18(8-9-24-21)12-20(17)23)15(3)11-16-7-6-14(2)10-19(16)22/h1,6-7,10,12,15,17H,5,8-9,11,13H2,2-3H3/t15?,17-,21+/m0/s1
InChIKeyZCOVDEAGCYRWCA-GPIDFBCLSA-N
MW326.41 g/mol
LogP4.01
Rot. Bonds4

About (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one

(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one (PubChem CID 126545406) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
PubChem CID126545406
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC#CC[C@H]1C[C@]2(C(C)Cc3ccc(C)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H23FO2/c1-4-5-17-13-21(18(8-9-24-21)12-20(17)23)15(3)11-16-7-6-14(2)10-19(16)22/h1,6-7,10,12,15,17H,5,8-9,11,13H2,2-3H3/t15?,17-,21+/m0/s1
InChIKeyZCOVDEAGCYRWCA-GPIDFBCLSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one (CID 126545406) is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is C#CC[C@H]1C[C@]2(C(C)Cc3ccc(C)cc3F)OCCC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The InChIKey is ZCOVDEAGCYRWCA-GPIDFBCLSA-N. The full InChI is InChI=1S/C21H23FO2/c1-4-5-17-13-21(18(8-9-24-21)12-20(17)23)15(3)11-16-7-6-14(2)10-19(16)22/h1,6-7,10,12,15,17H,5,8-9,11,13H2,2-3H3/t15?,17-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one has a molecular weight of 326.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 126545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).