(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol

C24H27NO5 — CID 173196951

IUPAC(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol
SMILESCOc1cc([C@@H](O)[C@@H](CC2Oc3ccccc3O2)Cn2cccc2)cc(OC)c1C
InChIInChI=1S/C24H27NO5/c1-16-21(27-2)12-17(13-22(16)28-3)24(26)18(15-25-10-6-7-11-25)14-23-29-19-8-4-5-9-20(19)30-23/h4-13,18,23-24,26H,14-15H2,1-3H3/t18-,24+/m0/s1
InChIKeyODLHDTSWBDMTNO-MHECFPHRSA-N
MW409.48 g/mol
LogP4.35
Rot. Bonds8

About (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol

(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol (PubChem CID 173196951) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol
PubChem CID173196951
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol
SMILESCOc1cc([C@@H](O)[C@@H](CC2Oc3ccccc3O2)Cn2cccc2)cc(OC)c1C
InChIInChI=1S/C24H27NO5/c1-16-21(27-2)12-17(13-22(16)28-3)24(26)18(15-25-10-6-7-11-25)14-23-29-19-8-4-5-9-20(19)30-23/h4-13,18,23-24,26H,14-15H2,1-3H3/t18-,24+/m0/s1
InChIKeyODLHDTSWBDMTNO-MHECFPHRSA-N
XLogP4.35
TPSA62.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol?
The IUPAC name of (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol (CID 173196951) is (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol is COc1cc([C@@H](O)[C@@H](CC2Oc3ccccc3O2)Cn2cccc2)cc(OC)c1C.
What is the InChIKey of (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol?
The InChIKey is ODLHDTSWBDMTNO-MHECFPHRSA-N. The full InChI is InChI=1S/C24H27NO5/c1-16-21(27-2)12-17(13-22(16)28-3)24(26)18(15-25-10-6-7-11-25)14-23-29-19-8-4-5-9-20(19)30-23/h4-13,18,23-24,26H,14-15H2,1-3H3/t18-,24+/m0/s1.
What are the key properties of (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol?
(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol has a molecular weight of 409.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol is sourced from PubChem (CID 173196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).