2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid

C16H20O4 — CID 54530252

IUPAC2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CC(=O)O)C[C@H](C=Cc2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-13(10-14(20-16)11-15(17)18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyYWACBBGYAKTLGI-KBPBESRZSA-N
MW276.33 g/mol
LogP3.08
Rot. Bonds4

About 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid

2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 54530252) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID54530252
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CC(=O)O)C[C@H](C=Cc2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-13(10-14(20-16)11-15(17)18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyYWACBBGYAKTLGI-KBPBESRZSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid (CID 54530252) is 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CC(=O)O)C[C@H](C=Cc2ccccc2)O1.
What is the InChIKey of 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is YWACBBGYAKTLGI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)19-13(10-14(20-16)11-15(17)18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid?
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 276.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 54530252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).