(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one

C20H25FO4 — CID 126546890

IUPAC(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H25FO4/c1-4-5-15-11-20(19(10-17(15)22)24-12-25-20)13(2)8-14-6-7-18(23-3)16(21)9-14/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3/t13?,15-,20+/m0/s1
InChIKeyAYFOIHOQZGYRKD-HNMQNFMNSA-N
MW348.41 g/mol
LogP4.03
Rot. Bonds6

About (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one

(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126546890) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126546890
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H25FO4/c1-4-5-15-11-20(19(10-17(15)22)24-12-25-20)13(2)8-14-6-7-18(23-3)16(21)9-14/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3/t13?,15-,20+/m0/s1
InChIKeyAYFOIHOQZGYRKD-HNMQNFMNSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(methylamino)phenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508722
(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509105
(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
(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)-6-[(2S)-butan-2-yl]-7a-[1-(2-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509388
(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
(6S,7aR)-7a-[1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509462
(6S,7aR)-7a-[(2R)-1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509461
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126546890) is (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one is CCC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is AYFOIHOQZGYRKD-HNMQNFMNSA-N. The full InChI is InChI=1S/C20H25FO4/c1-4-5-15-11-20(19(10-17(15)22)24-12-25-20)13(2)8-14-6-7-18(23-3)16(21)9-14/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3/t13?,15-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 348.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126546890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).