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

C21H25FO3 — CID 126545469

IUPAC(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCCC2=CC1=O
InChIInChI=1S/C21H25FO3/c1-4-5-16-13-21(17(8-9-25-21)12-19(16)23)14(2)10-15-6-7-20(24-3)18(22)11-15/h4,6-7,11-12,14,16H,1,5,8-10,13H2,2-3H3/t14?,16-,21+/m0/s1
InChIKeyVRYHSSUCMLZEKD-MWMGUDAUSA-N
MW344.43 g/mol
LogP4.26
Rot. Bonds6

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

(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one (PubChem CID 126545469) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
PubChem CID126545469
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCCC2=CC1=O
InChIInChI=1S/C21H25FO3/c1-4-5-16-13-21(17(8-9-25-21)12-19(16)23)14(2)10-15-6-7-20(24-3)18(22)11-15/h4,6-7,11-12,14,16H,1,5,8-10,13H2,2-3H3/t14?,16-,21+/m0/s1
InChIKeyVRYHSSUCMLZEKD-MWMGUDAUSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R,7aS)-7a-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126682628
(6S,7aR)-7a-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545512
(6R,7aS)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545519
(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508940
(6S,7aR)-7a-[(2R)-1-(3,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 155534023
(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126546890
(6S,7aR)-7a-[1-[3-fluoro-4-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508722
(6S,7aR)-6-prop-2-enyl-7a-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126695399
(6S,7aR)-7a-[1-(3,4-dimethoxyphenyl)butan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509412
methyl 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzoate
CID 126508865
(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545405
(6S,7aR)-7a-[(2S)-1-[2-fluoro-4-methoxy-5-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509841

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one (CID 126545469) is (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is C=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCCC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The InChIKey is VRYHSSUCMLZEKD-MWMGUDAUSA-N. The full InChI is InChI=1S/C21H25FO3/c1-4-5-16-13-21(17(8-9-25-21)12-19(16)23)14(2)10-15-6-7-20(24-3)18(22)11-15/h4,6-7,11-12,14,16H,1,5,8-10,13H2,2-3H3/t14?,16-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one?
(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one has a molecular weight of 344.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 126545469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).