(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one

C13H16O5 — CID 54763025

IUPAC(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one
SMILESCOc1cc([C@@H]2OC(=O)O[C@H]2C)cc(OC)c1C
InChIInChI=1S/C13H16O5/c1-7-10(15-3)5-9(6-11(7)16-4)12-8(2)17-13(14)18-12/h5-6,8,12H,1-4H3/t8-,12+/m0/s1
InChIKeyUVLGADXMTPWODL-QPUJVOFHSA-N
MW252.27 g/mol
LogP2.61
Rot. Bonds3

About (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one

(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one (PubChem CID 54763025) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one
PubChem CID54763025
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one
SMILESCOc1cc([C@@H]2OC(=O)O[C@H]2C)cc(OC)c1C
InChIInChI=1S/C13H16O5/c1-7-10(15-3)5-9(6-11(7)16-4)12-8(2)17-13(14)18-12/h5-6,8,12H,1-4H3/t8-,12+/m0/s1
InChIKeyUVLGADXMTPWODL-QPUJVOFHSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one (CID 54763025) is (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one is COc1cc([C@@H]2OC(=O)O[C@H]2C)cc(OC)c1C.
What is the InChIKey of (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one?
The InChIKey is UVLGADXMTPWODL-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-10(15-3)5-9(6-11(7)16-4)12-8(2)17-13(14)18-12/h5-6,8,12H,1-4H3/t8-,12+/m0/s1.
What are the key properties of (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one?
(4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one has a molecular weight of 252.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(3,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 54763025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).