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

C21H26O5 — CID 126508809

IUPAC(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)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)c(OC)c3)OCOC2=CC1=O
InChIInChI=1S/C21H26O5/c1-5-6-16-12-21(20(11-17(16)22)25-13-26-21)14(2)9-15-7-8-18(23-3)19(10-15)24-4/h5,7-8,10-11,14,16H,1,6,9,12-13H2,2-4H3/t14-,16+,21-/m1/s1
InChIKeyBHTLRQBVGVBCSE-IVZHQMGZSA-N
MW358.43 g/mol
LogP3.67
Rot. Bonds7

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

(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508809) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508809
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)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)c(OC)c3)OCOC2=CC1=O
InChIInChI=1S/C21H26O5/c1-5-6-16-12-21(20(11-17(16)22)25-13-26-21)14(2)9-15-7-8-18(23-3)19(10-15)24-4/h5,7-8,10-11,14,16H,1,6,9,12-13H2,2-4H3/t14-,16+,21-/m1/s1
InChIKeyBHTLRQBVGVBCSE-IVZHQMGZSA-N
XLogP3.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508809) is (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)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(OC)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is BHTLRQBVGVBCSE-IVZHQMGZSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-6-16-12-21(20(11-17(16)22)25-13-26-21)14(2)9-15-7-8-18(23-3)19(10-15)24-4/h5,7-8,10-11,14,16H,1,6,9,12-13H2,2-4H3/t14-,16+,21-/m1/s1.
What are the key properties of (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 358.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).