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

C13H22O5 — CID 134965358

IUPAC(8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1(C)OCC2OC(CCCCO)=C[C@@H](O)C2O1
InChIInChI=1S/C13H22O5/c1-13(2)16-8-11-12(18-13)10(15)7-9(17-11)5-3-4-6-14/h7,10-12,14-15H,3-6,8H2,1-2H3/t10-,11?,12?/m1/s1
InChIKeyGZGMEDXXZWEJBF-VOMCLLRMSA-N
MW258.31 g/mol
LogP0.94
Rot. Bonds4

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

(8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 134965358) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID134965358
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1(C)OCC2OC(CCCCO)=C[C@@H](O)C2O1
InChIInChI=1S/C13H22O5/c1-13(2)16-8-11-12(18-13)10(15)7-9(17-11)5-3-4-6-14/h7,10-12,14-15H,3-6,8H2,1-2H3/t10-,11?,12?/m1/s1
InChIKeyGZGMEDXXZWEJBF-VOMCLLRMSA-N
XLogP0.94
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

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
(2R,3R,4S,5S)-2-[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 101849416
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
(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 101412435
Ethylidene-alpha-d-xylopyranose
CID 129878934
(8R)-6-[(3S)-3-hydroxybutyl]-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134965306
(8R)-6-(3-hydroxypropyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 135024780
Dehydro-cellobiose
CID 166001621
2,2-Dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14332317
(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59574093

Frequently Asked Questions

What is the IUPAC name of (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 134965358) is (8R)-6-(4-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-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1(C)OCC2OC(CCCCO)=C[C@@H](O)C2O1.
What is the InChIKey of (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is GZGMEDXXZWEJBF-VOMCLLRMSA-N. The full InChI is InChI=1S/C13H22O5/c1-13(2)16-8-11-12(18-13)10(15)7-9(17-11)5-3-4-6-14/h7,10-12,14-15H,3-6,8H2,1-2H3/t10-,11?,12?/m1/s1.
What are the key properties of (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
(8R)-6-(4-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, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-(4-hydroxybutyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 134965358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).