(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C17H28O9 — CID 10452146

IUPAC(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=C1[C@@H](O)[C@H](OCOC)[C@@H](CO)O[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H28O9/c1-8-9(23-11(6-18)14(12(8)19)22-7-21-4)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13+,14-,15-,16-/m1/s1
InChIKeyVTGRQJXFBVMOPH-QYOWUKMRSA-N
MW376.40 g/mol
LogP-0.72
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10452146) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10452146
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=C1[C@@H](O)[C@H](OCOC)[C@@H](CO)O[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H28O9/c1-8-9(23-11(6-18)14(12(8)19)22-7-21-4)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13+,14-,15-,16-/m1/s1
InChIKeyVTGRQJXFBVMOPH-QYOWUKMRSA-N
XLogP-0.72
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10452146) is (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C=C1[C@@H](O)[C@H](OCOC)[C@@H](CO)O[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is VTGRQJXFBVMOPH-QYOWUKMRSA-N. The full InChI is InChI=1S/C17H28O9/c1-8-9(23-11(6-18)14(12(8)19)22-7-21-4)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13+,14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 376.40 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).