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

C21H26O4 — CID 126508098

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

(6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508098) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

• Compound Name: (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
• PubChem CID: 126508098
• Molecular Formula: C21H26O4
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.18
• IUPAC Name: (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
• SMILES: C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C)c3)OCOC2=CC1=O
• InChI: InChI=1S/C21H26O4/c1-5-6-17-12-21(20(11-18(17)22)24-13-25-21)15(3)10-16-7-8-19(23-4)14(2)9-16/h5,7-9,11,15,17H,1,6,10,12-13H2,2-4H3/t15-,17-,21+/m0/s1
• InChIKey: ONDNIMZMTQDCMZ-HZUJVAHNSA-N
• XLogP: 3.97
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?

The IUPAC name of (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508098) is (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?

The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)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(C)c3)OCOC2=CC1=O.

What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?

The InChIKey is ONDNIMZMTQDCMZ-HZUJVAHNSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-6-17-12-21(20(11-18(17)22)24-13-25-21)15(3)10-16-7-8-19(23-4)14(2)9-16/h5,7-9,11,15,17H,1,6,10,12-13H2,2-4H3/t15-,17-,21+/m0/s1.

What are the key properties of (6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?

(6S,7aR)-7a-[(2S)-1-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 342.44 g/mol, XLogP of 3.97, 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-(4-methoxy-3-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).