3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid

C14H22O8 — CID 134866360

IUPAC3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
SMILESCO[C@@H]1OC(CCC(=O)O)[C@@H]2OC(C)(C)OC2C1CC(=O)O
InChIInChI=1S/C14H22O8/c1-14(2)21-11-7(6-10(17)18)13(19-3)20-8(12(11)22-14)4-5-9(15)16/h7-8,11-13H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7?,8?,11?,12-,13+/m0/s1
InChIKeyQMZGUYQOZIQECA-ZNNZDNQRSA-N
MW318.32 g/mol
LogP0.83
Rot. Bonds6

About 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid

3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid (PubChem CID 134866360) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
PubChem CID134866360
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
SMILESCO[C@@H]1OC(CCC(=O)O)[C@@H]2OC(C)(C)OC2C1CC(=O)O
InChIInChI=1S/C14H22O8/c1-14(2)21-11-7(6-10(17)18)13(19-3)20-8(12(11)22-14)4-5-9(15)16/h7-8,11-13H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7?,8?,11?,12-,13+/m0/s1
InChIKeyQMZGUYQOZIQECA-ZNNZDNQRSA-N
XLogP0.83
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid with MolForge

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Related Compounds

Sucrose Tetraisostearate
CID 138059640
dasycarpuside B
CID 162954663
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
[4-Hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
CID 177546298
[4-Hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
CID 177546299
[4-Hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methyldecanoate
CID 177546300
[2-[3-Acetyloxy-6-(hydroxymethyl)-5-(3-methylbutanoyloxy)-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
CID 177546306
[2-[3-Acetyloxy-6-(hydroxymethyl)-4-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 8-methylnonanoate
CID 177546307
5-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 56776374
(3s,4s)-4-beta-d-Glucopyranosyloxy-3-methyloctanoic acid
CID 10830669
7a-(Hydroxymethyl)-2,2-dimethyl-3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6-one
CID 91199109
Acylsucrose S3:19[5] (4,5,10)
CID 91669256

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid (CID 134866360) is 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid is CO[C@@H]1OC(CCC(=O)O)[C@@H]2OC(C)(C)OC2C1CC(=O)O.
What is the InChIKey of 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid?
The InChIKey is QMZGUYQOZIQECA-ZNNZDNQRSA-N. The full InChI is InChI=1S/C14H22O8/c1-14(2)21-11-7(6-10(17)18)13(19-3)20-8(12(11)22-14)4-5-9(15)16/h7-8,11-13H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7?,8?,11?,12-,13+/m0/s1.
What are the key properties of 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid?
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid is sourced from PubChem (CID 134866360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).