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

C20H21F3O4 — CID 155523434

IUPAC(6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3c(F)cc(OC)c(F)c3F)OCOC2=CC1=O
InChIInChI=1S/C20H21F3O4/c1-4-5-12-9-20(17(8-15(12)24)26-10-27-20)11(2)6-13-14(21)7-16(25-3)19(23)18(13)22/h4,7-8,11-12H,1,5-6,9-10H2,2-3H3/t11?,12-,20+/m0/s1
InChIKeyNCWXWMXFMRPVLH-WPXPIIBDSA-N
MW382.38 g/mol
LogP4.08
Rot. Bonds6

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

(6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 155523434) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID155523434
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name(6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3c(F)cc(OC)c(F)c3F)OCOC2=CC1=O
InChIInChI=1S/C20H21F3O4/c1-4-5-12-9-20(17(8-15(12)24)26-10-27-20)11(2)6-13-14(21)7-16(25-3)19(23)18(13)22/h4,7-8,11-12H,1,5-6,9-10H2,2-3H3/t11?,12-,20+/m0/s1
InChIKeyNCWXWMXFMRPVLH-WPXPIIBDSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (CID 155523434) is (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2(C(C)Cc3c(F)cc(OC)c(F)c3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is NCWXWMXFMRPVLH-WPXPIIBDSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-4-5-12-9-20(17(8-15(12)24)26-10-27-20)11(2)6-13-14(21)7-16(25-3)19(23)18(13)22/h4,7-8,11-12H,1,5-6,9-10H2,2-3H3/t11?,12-,20+/m0/s1.
What are the key properties of (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 382.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-prop-2-enyl-7a-[1-(2,3,6-trifluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 155523434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).