(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C8H14O6 — CID 11095756

IUPAC(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1
InChIInChI=1S/C8H14O6/c1-3-12-7-6(11)5(10)4(2-9)14-8(7)13-3/h3-11H,2H2,1H3/t3?,4-,5-,6+,7+,8-/m1/s1
InChIKeyGXGDQLJREOZCHI-UFUXXVNNSA-N
MW206.19 g/mol
LogP-1.81
Rot. Bonds1

About (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 11095756) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID11095756
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1
InChIInChI=1S/C8H14O6/c1-3-12-7-6(11)5(10)4(2-9)14-8(7)13-3/h3-11H,2H2,1H3/t3?,4-,5-,6+,7+,8-/m1/s1
InChIKeyGXGDQLJREOZCHI-UFUXXVNNSA-N
XLogP-1.81
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol with MolForge

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Related Compounds

(3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11030980
(2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 15929663
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol
CID 90051132
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
4-(hydroxymethyl)-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620815
(2R,3S,4S,5S)-2-methyl-6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 18666984
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 11095756) is (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is CC1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is GXGDQLJREOZCHI-UFUXXVNNSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-12-7-6(11)5(10)4(2-9)14-8(7)13-3/h3-11H,2H2,1H3/t3?,4-,5-,6+,7+,8-/m1/s1.
What are the key properties of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 206.19 g/mol, XLogP of -1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 11095756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).