(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

C13H22O5 — CID 134965306

IUPAC(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC[C@H](O)CCC1=C[C@@H](O)C2OC(C)(C)OCC2O1
InChIInChI=1S/C13H22O5/c1-8(14)4-5-9-6-10(15)12-11(17-9)7-16-13(2,3)18-12/h6,8,10-12,14-15H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1
InChIKeyNVQMVWIXQTUSQS-UMDRPBGHSA-N
MW258.31 g/mol
LogP0.94
Rot. Bonds3

About (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 134965306) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID134965306
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC[C@H](O)CCC1=C[C@@H](O)C2OC(C)(C)OCC2O1
InChIInChI=1S/C13H22O5/c1-8(14)4-5-9-6-10(15)12-11(17-9)7-16-13(2,3)18-12/h6,8,10-12,14-15H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1
InChIKeyNVQMVWIXQTUSQS-UMDRPBGHSA-N
XLogP0.94
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

4,6-O-Isopropylidene-D-glucal
CID 11052343
(2S)-3-[(4aR,6R,8aS)-2,2-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]propane-1,2-diol
CID 168475848
3-[(4aR,6R,8aS)-2,2-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]propan-1-ol
CID 125509128
(2R)-3-[(4aR,6R,8aS)-2,2-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]propane-1,2-diol
CID 172445670
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylhex-2-en-1-ol
CID 102191668
n-Butyl 4-deoxy-beta-d-threo-hex-4-ene pyranosid
CID 129827843
Ethylidene-alpha-d-xylopyranose
CID 129878934
(8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134965358
(8R)-6-(3-hydroxypropyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 135024780
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylhex-2-en-1-ol
CID 139258190
2,2-Dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14332317
(8aR)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58859618

Frequently Asked Questions

What is the IUPAC name of (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 134965306) is (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is C[C@H](O)CCC1=C[C@@H](O)C2OC(C)(C)OCC2O1.
What is the InChIKey of (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is NVQMVWIXQTUSQS-UMDRPBGHSA-N. The full InChI is InChI=1S/C13H22O5/c1-8(14)4-5-9-6-10(15)12-11(17-9)7-16-13(2,3)18-12/h6,8,10-12,14-15H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1.
What are the key properties of (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 258.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 134965306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).