(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

C21H24F2O3 — CID 126545519

IUPAC(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
SMILESC=CC[C@@H]1C[C@@]2(C(C)Cc3cc(F)c(OC)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H24F2O3/c1-4-5-14-12-21(16(6-7-26-21)10-19(14)24)13(2)8-15-9-18(23)20(25-3)11-17(15)22/h4,9-11,13-14H,1,5-8,12H2,2-3H3/t13?,14-,21+/m1/s1
InChIKeyPVRBLIAORRQNMB-NHLOTGQUSA-N
MW362.42 g/mol
LogP4.40
Rot. Bonds6

About (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

(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 (PubChem CID 126545519) has the molecular formula C21H24F2O3 and a molecular weight of 362.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126545519
Molecular FormulaC21H24F2O3
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(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
SMILESC=CC[C@@H]1C[C@@]2(C(C)Cc3cc(F)c(OC)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H24F2O3/c1-4-5-14-12-21(16(6-7-26-21)10-19(14)24)13(2)8-15-9-18(23)20(25-3)11-17(15)22/h4,9-11,13-14H,1,5-8,12H2,2-3H3/t13?,14-,21+/m1/s1
InChIKeyPVRBLIAORRQNMB-NHLOTGQUSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H]1C[C@@]2(C(C)Cc3cc(F)c(OC)cc3F)OCCC2=CC1=O.
What is the InChIKey of (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?
The InChIKey is PVRBLIAORRQNMB-NHLOTGQUSA-N. The full InChI is InChI=1S/C21H24F2O3/c1-4-5-14-12-21(16(6-7-26-21)10-19(14)24)13(2)8-15-9-18(23)20(25-3)11-17(15)22/h4,9-11,13-14H,1,5-8,12H2,2-3H3/t13?,14-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126545519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).