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

C19H21FO3 — CID 155558375

IUPAC(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(F)cc3)OCOC2=CC1=O
InChIInChI=1S/C19H21FO3/c1-3-4-15-11-19(18(10-17(15)21)22-12-23-19)13(2)9-14-5-7-16(20)8-6-14/h3,5-8,10,13,15H,1,4,9,11-12H2,2H3/t13?,15-,19+/m0/s1
InChIKeyYBMNAYUTESYBFE-GSTZGWFYSA-N
MW316.37 g/mol
LogP3.80
Rot. Bonds5

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

(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 155558375) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID155558375
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(F)cc3)OCOC2=CC1=O
InChIInChI=1S/C19H21FO3/c1-3-4-15-11-19(18(10-17(15)21)22-12-23-19)13(2)9-14-5-7-16(20)8-6-14/h3,5-8,10,13,15H,1,4,9,11-12H2,2H3/t13?,15-,19+/m0/s1
InChIKeyYBMNAYUTESYBFE-GSTZGWFYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.80
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 (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 155558375) is (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2(C(C)Cc3ccc(F)cc3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is YBMNAYUTESYBFE-GSTZGWFYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-3-4-15-11-19(18(10-17(15)21)22-12-23-19)13(2)9-14-5-7-16(20)8-6-14/h3,5-8,10,13,15H,1,4,9,11-12H2,2H3/t13?,15-,19+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 316.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 155558375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).