(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C14H25NO4 — CID 138805977

IUPAC(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@H]2CN(CCC3COCCO3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C14H25NO4/c16-13-5-10-7-15(8-11(10)6-14(13)17)2-1-12-9-18-3-4-19-12/h10-14,16-17H,1-9H2/t10-,11+,12?,13+,14-
InChIKeyNOUZXLDAZBSTOD-IYHQDGGJSA-N
MW271.36 g/mol
LogP-0.14
Rot. Bonds3

About (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 138805977) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID138805977
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@H]2CN(CCC3COCCO3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C14H25NO4/c16-13-5-10-7-15(8-11(10)6-14(13)17)2-1-12-9-18-3-4-19-12/h10-14,16-17H,1-9H2/t10-,11+,12?,13+,14-
InChIKeyNOUZXLDAZBSTOD-IYHQDGGJSA-N
XLogP-0.14
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
3-[(3-Hydroxy-4-methoxycyclohexyl)methyl]-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 167167080
4-[(6-Hydroxy-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methyl]cyclohexane-1,2-diol
CID 167167082
2-[2-(Oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804462
2-(3-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131014840
rac-(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)octahydro-1H-isoindole-5,6-diol
CID 131940845

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 138805977) is (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is O[C@@H]1C[C@H]2CN(CCC3COCCO3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is NOUZXLDAZBSTOD-IYHQDGGJSA-N. The full InChI is InChI=1S/C14H25NO4/c16-13-5-10-7-15(8-11(10)6-14(13)17)2-1-12-9-18-3-4-19-12/h10-14,16-17H,1-9H2/t10-,11+,12?,13+,14-.
What are the key properties of (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 271.36 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,7aR)-2-[2-(1,4-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 138805977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).