[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C18H26O10 — CID 130452800

IUPAC[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC([C@H]2O[C@H](OC(=O)C3(C)COC(=O)OC3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C18H26O10/c1-16(2)23-6-9(26-16)10-11-12(28-17(3,4)27-11)13(24-10)25-14(19)18(5)7-21-15(20)22-8-18/h9-13H,6-8H2,1-5H3/t9?,10-,11+,12+,13-/m1/s1
InChIKeyXUXNBHGSPPUBJO-ZMBMDPTESA-N
MW402.40 g/mol
LogP1.10
Rot. Bonds3

About [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 130452800) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID130452800
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC([C@H]2O[C@H](OC(=O)C3(C)COC(=O)OC3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C18H26O10/c1-16(2)23-6-9(26-16)10-11-12(28-17(3,4)27-11)13(24-10)25-14(19)18(5)7-21-15(20)22-8-18/h9-13H,6-8H2,1-5H3/t9?,10-,11+,12+,13-/m1/s1
InChIKeyXUXNBHGSPPUBJO-ZMBMDPTESA-N
XLogP1.10
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate with MolForge

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Related Compounds

[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] N-ethylcarbamate
CID 101370528
O-[(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] methylsulfanylmethanethioate
CID 135077732
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102120302
1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate
CID 160938947
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 130452800) is [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C)OCC([C@H]2O[C@H](OC(=O)C3(C)COC(=O)OC3)[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is XUXNBHGSPPUBJO-ZMBMDPTESA-N. The full InChI is InChI=1S/C18H26O10/c1-16(2)23-6-9(26-16)10-11-12(28-17(3,4)27-11)13(24-10)25-14(19)18(5)7-21-15(20)22-8-18/h9-13H,6-8H2,1-5H3/t9?,10-,11+,12+,13-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 130452800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).