(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol

C15H21NO6S — CID 56918780

IUPAC(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C15H21NO6S/c17-10-11-4-5-16(9-13(11)18)23(19,20)12-2-3-14-15(8-12)22-7-1-6-21-14/h2-3,8,11,13,17-18H,1,4-7,9-10H2/t11-,13+/m1/s1
InChIKeyGVTHRKGWTZTOBN-YPMHNXCESA-N
MW343.40 g/mol
LogP0.21
Rot. Bonds3

About (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56918780) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56918780
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C15H21NO6S/c17-10-11-4-5-16(9-13(11)18)23(19,20)12-2-3-14-15(8-12)22-7-1-6-21-14/h2-3,8,11,13,17-18H,1,4-7,9-10H2/t11-,13+/m1/s1
InChIKeyGVTHRKGWTZTOBN-YPMHNXCESA-N
XLogP0.21
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol (CID 56918780) is (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is GVTHRKGWTZTOBN-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21NO6S/c17-10-11-4-5-16(9-13(11)18)23(19,20)12-2-3-14-15(8-12)22-7-1-6-21-14/h2-3,8,11,13,17-18H,1,4-7,9-10H2/t11-,13+/m1/s1.
What are the key properties of (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 343.40 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56918780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).