[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate

C22H28O7S — CID 87758988

IUPAC[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate
SMILESCOc1cccc(COC(OS(C)(=O)=O)c2ccccc2)c1CC1COC(C)(C)O1
InChIInChI=1S/C22H28O7S/c1-22(2)27-15-18(28-22)13-19-17(11-8-12-20(19)25-3)14-26-21(29-30(4,23)24)16-9-6-5-7-10-16/h5-12,18,21H,13-15H2,1-4H3
InChIKeyQLOOSVDHRNIDJC-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.58
Rot. Bonds9

About [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate

[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate (PubChem CID 87758988) has the molecular formula C22H28O7S and a molecular weight of 436.53 g/mol. Its IUPAC name is [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate.

Molecular Properties

Compound Name[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate
PubChem CID87758988
Molecular FormulaC22H28O7S
Molecular Weight436.53 g/mol
Exact Mass436.16
IUPAC Name[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate
SMILESCOc1cccc(COC(OS(C)(=O)=O)c2ccccc2)c1CC1COC(C)(C)O1
InChIInChI=1S/C22H28O7S/c1-22(2)27-15-18(28-22)13-19-17(11-8-12-20(19)25-3)14-26-21(29-30(4,23)24)16-9-6-5-7-10-16/h5-12,18,21H,13-15H2,1-4H3
InChIKeyQLOOSVDHRNIDJC-UHFFFAOYSA-N
XLogP3.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate?
The IUPAC name of [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate (CID 87758988) is [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate.
What is the SMILES notation for [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate?
The canonical SMILES for [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate is COc1cccc(COC(OS(C)(=O)=O)c2ccccc2)c1CC1COC(C)(C)O1.
What is the InChIKey of [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate?
The InChIKey is QLOOSVDHRNIDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7S/c1-22(2)27-15-18(28-22)13-19-17(11-8-12-20(19)25-3)14-26-21(29-30(4,23)24)16-9-6-5-7-10-16/h5-12,18,21H,13-15H2,1-4H3.
What are the key properties of [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate?
[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate has a molecular weight of 436.53 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxyphenyl]methoxy-phenylmethyl] methanesulfonate is sourced from PubChem (CID 87758988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).