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

C16H22O5S — CID 70249178

IUPAC2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCc1ccc(S(=O)C[C@@H]2C[C@@H](CC(=O)O)OC(C)(C)O2)cc1
InChIInChI=1S/C16H22O5S/c1-11-4-6-14(7-5-11)22(19)10-13-8-12(9-15(17)18)20-16(2,3)21-13/h4-7,12-13H,8-10H2,1-3H3,(H,17,18)/t12-,13-,22?/m0/s1
InChIKeySAZMFVCNZBKYIP-SWTWZDRXSA-N
MW326.41 g/mol
LogP2.49
Rot. Bonds5

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

2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid (PubChem CID 70249178) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid
PubChem CID70249178
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCc1ccc(S(=O)C[C@@H]2C[C@@H](CC(=O)O)OC(C)(C)O2)cc1
InChIInChI=1S/C16H22O5S/c1-11-4-6-14(7-5-11)22(19)10-13-8-12(9-15(17)18)20-16(2,3)21-13/h4-7,12-13H,8-10H2,1-3H3,(H,17,18)/t12-,13-,22?/m0/s1
InChIKeySAZMFVCNZBKYIP-SWTWZDRXSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid (CID 70249178) is 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid is Cc1ccc(S(=O)C[C@@H]2C[C@@H](CC(=O)O)OC(C)(C)O2)cc1.
What is the InChIKey of 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid?
The InChIKey is SAZMFVCNZBKYIP-SWTWZDRXSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11-4-6-14(7-5-11)22(19)10-13-8-12(9-15(17)18)20-16(2,3)21-13/h4-7,12-13H,8-10H2,1-3H3,(H,17,18)/t12-,13-,22?/m0/s1.
What are the key properties of 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid?
2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid has a molecular weight of 326.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 70249178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).