(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol

C15H28N2O6 — CID 98900393

IUPAC(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
SMILESCC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C2O
InChIInChI=1S/C15H28N2O6/c1-14-4-16-6-15(2,13(14)23)7-17(5-14)12(16)11(22)10(21)9(20)8(19)3-18/h8-13,18-23H,3-7H2,1-2H3/t8-,9+,10+,11+,12?,13?,14?,15?/m1/s1
InChIKeySROWMOMOKMQMBI-RVNTZOTOSA-N
MW332.40 g/mol
LogP-3.23
Rot. Bonds5

About (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol

(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol (PubChem CID 98900393) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
PubChem CID98900393
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Name(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
SMILESCC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C2O
InChIInChI=1S/C15H28N2O6/c1-14-4-16-6-15(2,13(14)23)7-17(5-14)12(16)11(22)10(21)9(20)8(19)3-18/h8-13,18-23H,3-7H2,1-2H3/t8-,9+,10+,11+,12?,13?,14?,15?/m1/s1
InChIKeySROWMOMOKMQMBI-RVNTZOTOSA-N
XLogP-3.23
TPSA127.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol?
The IUPAC name of (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol (CID 98900393) is (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol is CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C2O.
What is the InChIKey of (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol?
The InChIKey is SROWMOMOKMQMBI-RVNTZOTOSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-14-4-16-6-15(2,13(14)23)7-17(5-14)12(16)11(22)10(21)9(20)8(19)3-18/h8-13,18-23H,3-7H2,1-2H3/t8-,9+,10+,11+,12?,13?,14?,15?/m1/s1.
What are the key properties of (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol?
(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol has a molecular weight of 332.40 g/mol, XLogP of -3.23, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 98900393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).