2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid

C23H42O12S — CID 88925784

IUPAC2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC1(C)O[C@H](CO)C[C@H](C(C(=O)O)C(C)(C)C)O1.CC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1
InChIInChI=1S/C13H24O5.C10H18O7S/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9;1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(3,13)14/h8-10,14H,6-7H2,1-5H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,11,12)/t8-,9+,10?;7-,8+/m01/s1
InChIKeyMYZDZORIBGIHGI-BYVDMGOXSA-N
MW542.64 g/mol
LogP1.98
Rot. Bonds8

About 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid

2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 88925784) has the molecular formula C23H42O12S and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
PubChem CID88925784
Molecular FormulaC23H42O12S
Molecular Weight542.64 g/mol
Exact Mass542.24
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC1(C)O[C@H](CO)C[C@H](C(C(=O)O)C(C)(C)C)O1.CC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1
InChIInChI=1S/C13H24O5.C10H18O7S/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9;1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(3,13)14/h8-10,14H,6-7H2,1-5H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,11,12)/t8-,9+,10?;7-,8+/m01/s1
InChIKeyMYZDZORIBGIHGI-BYVDMGOXSA-N
XLogP1.98
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid (CID 88925784) is 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid is CC1(C)O[C@H](CO)C[C@H](C(C(=O)O)C(C)(C)C)O1.CC1(C)O[C@H](COS(C)(=O)=O)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is MYZDZORIBGIHGI-BYVDMGOXSA-N. The full InChI is InChI=1S/C13H24O5.C10H18O7S/c1-12(2,3)10(11(15)16)9-6-8(7-14)17-13(4,5)18-9;1-10(2)16-7(5-9(11)12)4-8(17-10)6-15-18(3,13)14/h8-10,14H,6-7H2,1-5H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,11,12)/t8-,9+,10?;7-,8+/m01/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid?
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 542.64 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetic acid;2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 88925784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).