(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol

C13H22O6 — CID 132509065

IUPAC(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol
SMILESC[C@@H]1CCC2(O1)O[C@@H]1COC(C)(C)O[C@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C13H22O6/c1-7-4-5-13(17-7)11(15)9(14)10-8(18-13)6-16-12(2,3)19-10/h7-11,14-15H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,13?/m1/s1
InChIKeyQTRUXXSYPIQCCN-PCGQUTTJSA-N
MW274.31 g/mol
LogP0.15
Rot. Bonds

About (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol

(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol (PubChem CID 132509065) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol.

Molecular Properties

Compound Name(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol
PubChem CID132509065
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol
SMILESC[C@@H]1CCC2(O1)O[C@@H]1COC(C)(C)O[C@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C13H22O6/c1-7-4-5-13(17-7)11(15)9(14)10-8(18-13)6-16-12(2,3)19-10/h7-11,14-15H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,13?/m1/s1
InChIKeyQTRUXXSYPIQCCN-PCGQUTTJSA-N
XLogP0.15
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol with MolForge

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Related Compounds

(4aS,7R,8R,8aR)-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 70997121
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583

Frequently Asked Questions

What is the IUPAC name of (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol?
The IUPAC name of (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol (CID 132509065) is (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol.
What is the SMILES notation for (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol?
The canonical SMILES for (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol is C[C@@H]1CCC2(O1)O[C@@H]1COC(C)(C)O[C@H]1[C@H](O)[C@H]2O.
What is the InChIKey of (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol?
The InChIKey is QTRUXXSYPIQCCN-PCGQUTTJSA-N. The full InChI is InChI=1S/C13H22O6/c1-7-4-5-13(17-7)11(15)9(14)10-8(18-13)6-16-12(2,3)19-10/h7-11,14-15H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,13?/m1/s1.
What are the key properties of (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol?
(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol has a molecular weight of 274.31 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol is sourced from PubChem (CID 132509065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).