[[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'}

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

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Related Compounds

4-[(2-benzyl-6-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 69267121
1-[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methoxy-N-methylanilino]piperidin-1-yl]ethanone
CID 59727908
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
CID 172820946
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 104787578
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid
CID 19742972
(4R)-4-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxolane
CID 18645650
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815
3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol
CID 69265540
2-[2-[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169594
(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
CID 70475085

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).