(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid

C13H22O6 — CID 11414652

IUPAC(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O
InChIInChI=1S/C13H22O6/c1-6-7-8-9-10(11(14)15)19-13(3,17-5)12(2,16-4)18-9/h6,9-10H,1,7-8H2,2-5H3,(H,14,15)/t9-,10+,12+,13+/m0/s1
InChIKeyIYCROSRKWCKOBQ-XKAARJIMSA-N
MW274.31 g/mol
LogP1.55
Rot. Bonds6

About (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid

(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid (PubChem CID 11414652) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
PubChem CID11414652
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O
InChIInChI=1S/C13H22O6/c1-6-7-8-9-10(11(14)15)19-13(3,17-5)12(2,16-4)18-9/h6,9-10H,1,7-8H2,2-5H3,(H,14,15)/t9-,10+,12+,13+/m0/s1
InChIKeyIYCROSRKWCKOBQ-XKAARJIMSA-N
XLogP1.55
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
(5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 89190540
2,2-Diethoxyoct-7-enoic acid
CID 123763647
Ethyl 2,3-dihydroxyhept-6-enoate
CID 174338396
Methyl 2,3-dihydroxyhept-6-enoate
CID 174340687
Tert-butyl 2,3-dihydroxyhept-6-enoate
CID 174422972

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid (CID 11414652) is (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid is C=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid?
The InChIKey is IYCROSRKWCKOBQ-XKAARJIMSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-7-8-9-10(11(14)15)19-13(3,17-5)12(2,16-4)18-9/h6,9-10H,1,7-8H2,2-5H3,(H,14,15)/t9-,10+,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid?
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 11414652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).