(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C17H28O8Se — CID 102311993

IUPAC(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCO[C@@H]1O[C@H](C[Se]C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28O8Se/c1-16(2)22-11-9(21-14(19-5)13(11)24-16)7-26-6-8-10(18)12-15(20-8)25-17(3,4)23-12/h8-15,18H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,13-,14-,15-/m1/s1
InChIKeyGNEKRXDZLHIVMK-DSSXTABUSA-N
MW439.36 g/mol
LogP0.66
Rot. Bonds5

About (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 102311993) has the molecular formula C17H28O8Se and a molecular weight of 439.36 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID102311993
Molecular FormulaC17H28O8Se
Molecular Weight439.36 g/mol
Exact Mass440.09
IUPAC Name(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCO[C@@H]1O[C@H](C[Se]C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28O8Se/c1-16(2)22-11-9(21-14(19-5)13(11)24-16)7-26-6-8-10(18)12-15(20-8)25-17(3,4)23-12/h8-15,18H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,13-,14-,15-/m1/s1
InChIKeyGNEKRXDZLHIVMK-DSSXTABUSA-N
XLogP0.66
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469
(3aR,8R)-7-(hydroxymethyl)-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepine-4,8-diol
CID 71171830
(3aR,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 159327740
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
[(5R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 59948846
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 92529691

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 102311993) is (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CO[C@@H]1O[C@H](C[Se]C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GNEKRXDZLHIVMK-DSSXTABUSA-N. The full InChI is InChI=1S/C17H28O8Se/c1-16(2)22-11-9(21-14(19-5)13(11)24-16)7-26-6-8-10(18)12-15(20-8)25-17(3,4)23-12/h8-15,18H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 439.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 102311993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).