(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C12H22O5 — CID 135040662

IUPAC(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OCC2O[C@@H](CC)C(O)C(O)[C@@H]2O1
InChIInChI=1S/C12H22O5/c1-3-5-9-15-6-8-12(17-9)11(14)10(13)7(4-2)16-8/h7-14H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12+/m0/s1
InChIKeyKQPMZBIRPQRTRA-CXNYEXHVSA-N
MW246.30 g/mol
LogP0.43
Rot. Bonds3

About (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 135040662) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID135040662
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OCC2O[C@@H](CC)C(O)C(O)[C@@H]2O1
InChIInChI=1S/C12H22O5/c1-3-5-9-15-6-8-12(17-9)11(14)10(13)7(4-2)16-8/h7-14H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12+/m0/s1
InChIKeyKQPMZBIRPQRTRA-CXNYEXHVSA-N
XLogP0.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 553351
(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102050300
(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101177305
(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 140821218
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
2-(methoxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620819
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102064281
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
(2R,4R,5S)-2-ethyloxane-3,4,5-triol
CID 121360500
(2S,4R,5R)-2,4-diethyl-1,3-dioxan-5-ol
CID 70594997
4,11-diethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 176842545

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 135040662) is (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCC1OCC2O[C@@H](CC)C(O)C(O)[C@@H]2O1.
What is the InChIKey of (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is KQPMZBIRPQRTRA-CXNYEXHVSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-9-15-6-8-12(17-9)11(14)10(13)7(4-2)16-8/h7-14H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12+/m0/s1.
What are the key properties of (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 246.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 135040662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).