(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C18H28NO4+ — CID 7126221

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO4/c1-13-4-3-5-14(2)19(13)9-16(20)11-21-10-15-6-7-17-18(8-15)23-12-22-17/h6-8,13-14,16,20H,3-5,9-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeyKYOLSRCBZCJERQ-LZWOXQAQSA-O
MW322.43 g/mol
LogP1.14
Rot. Bonds6

About (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7126221) has the molecular formula C18H28NO4+ and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7126221
Molecular FormulaC18H28NO4+
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO4/c1-13-4-3-5-14(2)19(13)9-16(20)11-21-10-15-6-7-17-18(8-15)23-12-22-17/h6-8,13-14,16,20H,3-5,9-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeyKYOLSRCBZCJERQ-LZWOXQAQSA-O
XLogP1.14
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
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CID 7386872
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CID 2046953
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7126221) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is C[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is KYOLSRCBZCJERQ-LZWOXQAQSA-O. The full InChI is InChI=1S/C18H27NO4/c1-13-4-3-5-14(2)19(13)9-16(20)11-21-10-15-6-7-17-18(8-15)23-12-22-17/h6-8,13-14,16,20H,3-5,9-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 322.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7126221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).