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

C21H25FO5 — CID 126508427

IUPAC(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(OC)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25FO5/c1-5-6-14-11-21(20(10-17(14)23)26-12-27-21)13(2)7-15-8-18(24-3)19(25-4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,21+/m0/s1
InChIKeyIRSPMWKLVUUWED-DGCWBMGLSA-N
MW376.42 g/mol
LogP3.81
Rot. Bonds7

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

(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508427) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508427
Molecular FormulaC21H25FO5
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(OC)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H25FO5/c1-5-6-14-11-21(20(10-17(14)23)26-12-27-21)13(2)7-15-8-18(24-3)19(25-4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,21+/m0/s1
InChIKeyIRSPMWKLVUUWED-DGCWBMGLSA-N
XLogP3.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508427) is (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(OC)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is IRSPMWKLVUUWED-DGCWBMGLSA-N. The full InChI is InChI=1S/C21H25FO5/c1-5-6-14-11-21(20(10-17(14)23)26-12-27-21)13(2)7-15-8-18(24-3)19(25-4)9-16(15)22/h5,8-10,13-14H,1,6-7,11-12H2,2-4H3/t13-,14-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 376.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).