(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

C12H18O8 — CID 10968231

IUPAC(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCOC(=O)[C@@]1(OC)C[C@H]2OC(C)(C)O[C@H]2[C@@H](C(=O)O)O1
InChIInChI=1S/C12H18O8/c1-11(2)18-6-5-12(17-4,10(15)16-3)20-8(9(13)14)7(6)19-11/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8+,12-/m1/s1
InChIKeyPHSVBOSNWDANLT-HZLHGAJGSA-N
MW290.27 g/mol
LogP-0.10
Rot. Bonds3

About (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (PubChem CID 10968231) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
PubChem CID10968231
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCOC(=O)[C@@]1(OC)C[C@H]2OC(C)(C)O[C@H]2[C@@H](C(=O)O)O1
InChIInChI=1S/C12H18O8/c1-11(2)18-6-5-12(17-4,10(15)16-3)20-8(9(13)14)7(6)19-11/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8+,12-/m1/s1
InChIKeyPHSVBOSNWDANLT-HZLHGAJGSA-N
XLogP-0.10
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid with MolForge

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Related Compounds

dimethyl (2R,4S,5S,6S)-4,5-diacetyloxy-2-methoxyoxane-2,6-dicarboxylate
CID 102425853
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11694920
(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 58779058
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
2,2-dimethyl-5-(methylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 59983974
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
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
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The IUPAC name of (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (CID 10968231) is (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is COC(=O)[C@@]1(OC)C[C@H]2OC(C)(C)O[C@H]2[C@@H](C(=O)O)O1.
What is the InChIKey of (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The InChIKey is PHSVBOSNWDANLT-HZLHGAJGSA-N. The full InChI is InChI=1S/C12H18O8/c1-11(2)18-6-5-12(17-4,10(15)16-3)20-8(9(13)14)7(6)19-11/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8+,12-/m1/s1.
What are the key properties of (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is sourced from PubChem (CID 10968231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).