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

C20H24O4 — CID 126509603

IUPAC(6S,7aR)-7a-[(2S)-1-(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)cc3)OCOC2=CC1=O
InChIInChI=1S/C20H24O4/c1-4-5-16-12-20(19(11-18(16)21)23-13-24-20)14(2)10-15-6-8-17(22-3)9-7-15/h4,6-9,11,14,16H,1,5,10,12-13H2,2-3H3/t14-,16-,20+/m0/s1
InChIKeySJURKDMRNWZHKL-DKICVRJWSA-N
MW328.41 g/mol
LogP3.67
Rot. Bonds6

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

(6S,7aR)-7a-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509603) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(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-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509603
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(6S,7aR)-7a-[(2S)-1-(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)cc3)OCOC2=CC1=O
InChIInChI=1S/C20H24O4/c1-4-5-16-12-20(19(11-18(16)21)23-13-24-20)14(2)10-15-6-8-17(22-3)9-7-15/h4,6-9,11,14,16H,1,5,10,12-13H2,2-3H3/t14-,16-,20+/m0/s1
InChIKeySJURKDMRNWZHKL-DKICVRJWSA-N
XLogP3.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.67
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-(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-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509603) is (6S,7aR)-7a-[(2S)-1-(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-(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-(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)cc3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is SJURKDMRNWZHKL-DKICVRJWSA-N. The full InChI is InChI=1S/C20H24O4/c1-4-5-16-12-20(19(11-18(16)21)23-13-24-20)14(2)10-15-6-8-17(22-3)9-7-15/h4,6-9,11,14,16H,1,5,10,12-13H2,2-3H3/t14-,16-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 328.41 g/mol, XLogP of 3.67, 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-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).