(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

C21H27FO5 — CID 126509388

IUPAC(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
SMILESCC[C@H](C)[C@H]1C[C@]2(C(C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H27FO5/c1-5-12(2)15-10-21(20(9-17(15)23)26-11-27-21)13(3)6-14-7-18(24)19(25-4)8-16(14)22/h7-9,12-13,15,24H,5-6,10-11H2,1-4H3/t12-,13?,15+,21+/m0/s1
InChIKeyRJPGVJOGQVKSDL-GXNPHKSOSA-N
MW378.44 g/mol
LogP3.98
Rot. Bonds6

About (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

(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 (PubChem CID 126509388) has the molecular formula C21H27FO5 and a molecular weight of 378.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126509388
Molecular FormulaC21H27FO5
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(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
SMILESCC[C@H](C)[C@H]1C[C@]2(C(C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H27FO5/c1-5-12(2)15-10-21(20(9-17(15)23)26-11-27-21)13(3)6-14-7-18(24)19(25-4)8-16(14)22/h7-9,12-13,15,24H,5-6,10-11H2,1-4H3/t12-,13?,15+,21+/m0/s1
InChIKeyRJPGVJOGQVKSDL-GXNPHKSOSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(2S)-1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509361
(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 145274162
(6R,7aR)-6-ethylsulfanyl-7a-[(2S)-1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126546736
(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126545347
5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile
CID 126509606
(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-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126545340
2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
CID 126545412
(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-[(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-[(2R)-1-[4-(dimethylamino)-2,5-difluorophenyl]propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126509461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H]1C[C@]2(C(C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (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?
The InChIKey is RJPGVJOGQVKSDL-GXNPHKSOSA-N. The full InChI is InChI=1S/C21H27FO5/c1-5-12(2)15-10-21(20(9-17(15)23)26-11-27-21)13(3)6-14-7-18(24)19(25-4)8-16(14)22/h7-9,12-13,15,24H,5-6,10-11H2,1-4H3/t12-,13?,15+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126509388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).