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

C20H23FO4 — CID 126508997

IUPAC(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)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)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H23FO4/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/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1
InChIKeyDDLSTDXBQSORGE-ZQGRQUNCSA-N
MW346.40 g/mol
LogP3.81
Rot. Bonds6

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

(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508997) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508997
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)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)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O
InChIInChI=1S/C20H23FO4/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/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1
InChIKeyDDLSTDXBQSORGE-ZQGRQUNCSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508997) is (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)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)Cc3ccc(OC)c(F)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is DDLSTDXBQSORGE-ZQGRQUNCSA-N. The full InChI is InChI=1S/C20H23FO4/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/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 346.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).