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

C19H22O3 — CID 126545306

IUPAC(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccccc3)OCOC2=CC1=O
InChIInChI=1S/C19H22O3/c1-3-7-16-12-19(18(11-17(16)20)21-13-22-19)14(2)10-15-8-5-4-6-9-15/h3-6,8-9,11,14,16H,1,7,10,12-13H2,2H3/t14-,16-,19+/m0/s1
InChIKeyZEMNZXWVSRAHNK-URLQWDBASA-N
MW298.38 g/mol
LogP3.66
Rot. Bonds5

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

(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126545306) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126545306
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccccc3)OCOC2=CC1=O
InChIInChI=1S/C19H22O3/c1-3-7-16-12-19(18(11-17(16)20)21-13-22-19)14(2)10-15-8-5-4-6-9-15/h3-6,8-9,11,14,16H,1,7,10,12-13H2,2H3/t14-,16-,19+/m0/s1
InChIKeyZEMNZXWVSRAHNK-URLQWDBASA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.66
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-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126545306) is (6S,7aR)-7a-[(2S)-1-phenylpropan-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-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-phenylpropan-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)Cc3ccccc3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is ZEMNZXWVSRAHNK-URLQWDBASA-N. The full InChI is InChI=1S/C19H22O3/c1-3-7-16-12-19(18(11-17(16)20)21-13-22-19)14(2)10-15-8-5-4-6-9-15/h3-6,8-9,11,14,16H,1,7,10,12-13H2,2H3/t14-,16-,19+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 298.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126545306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).