methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate

C11H18O6 — CID 134916387

IUPACmethyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@]2(C)OC(C)(C)O[C@]2(C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-9(2)16-10(3)7(12)6(8(13)14-5)15-11(10,4)17-9/h6-7,12H,1-5H3/t6-,7-,10+,11+/m0/s1
InChIKeyYSIZDXGATDLKTR-JRPBRRGXSA-N
MW246.26 g/mol
LogP0.18
Rot. Bonds1

About methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate

methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 134916387) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID134916387
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@]2(C)OC(C)(C)O[C@]2(C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-9(2)16-10(3)7(12)6(8(13)14-5)15-11(10,4)17-9/h6-7,12H,1-5H3/t6-,7-,10+,11+/m0/s1
InChIKeyYSIZDXGATDLKTR-JRPBRRGXSA-N
XLogP0.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

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CID 65420
(-)-Diacetone-2-keto-L-gulonic acid monohydrate
CID 72085
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
alpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate
CID 16211407
Secosyrin 1
CID 11184852
Asperochrin E
CID 146682590
(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
CID 146682591
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
Dikegulac acid
CID 175675680
(1R,2R,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 16760169
(3aR,6S,6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10560744
5,6-O-Isopropylidene-L-gulono-1,4-lactone
CID 10867731

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 134916387) is methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate is COC(=O)[C@H]1O[C@]2(C)OC(C)(C)O[C@]2(C)[C@H]1O.
What is the InChIKey of methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is YSIZDXGATDLKTR-JRPBRRGXSA-N. The full InChI is InChI=1S/C11H18O6/c1-9(2)16-10(3)7(12)6(8(13)14-5)15-11(10,4)17-9/h6-7,12H,1-5H3/t6-,7-,10+,11+/m0/s1.
What are the key properties of methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2,3a,6a-tetramethyl-5,6-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 134916387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).