[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate

C23H26O8S — CID 86677576

IUPAC[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(COS(C)(=O)=O)COC2)c1OC
InChIInChI=1S/C23H26O8S/c1-27-20-10-8-18(15-5-4-6-17-16(15)7-9-19(17)24)21(22(20)28-2)30-13-23(11-29-12-23)14-31-32(3,25)26/h4-6,8,10H,7,9,11-14H2,1-3H3
InChIKeyAEIDXNWROIMOFG-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.87
Rot. Bonds9

About [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate

[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate (PubChem CID 86677576) has the molecular formula C23H26O8S and a molecular weight of 462.52 g/mol. Its IUPAC name is [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate
PubChem CID86677576
Molecular FormulaC23H26O8S
Molecular Weight462.52 g/mol
Exact Mass462.13
IUPAC Name[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(COS(C)(=O)=O)COC2)c1OC
InChIInChI=1S/C23H26O8S/c1-27-20-10-8-18(15-5-4-6-17-16(15)7-9-19(17)24)21(22(20)28-2)30-13-23(11-29-12-23)14-31-32(3,25)26/h4-6,8,10H,7,9,11-14H2,1-3H3
InChIKeyAEIDXNWROIMOFG-UHFFFAOYSA-N
XLogP2.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate?
The IUPAC name of [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate (CID 86677576) is [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate?
The canonical SMILES for [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate is COc1ccc(-c2cccc3c2CCC3=O)c(OCC2(COS(C)(=O)=O)COC2)c1OC.
What is the InChIKey of [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate?
The InChIKey is AEIDXNWROIMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8S/c1-27-20-10-8-18(15-5-4-6-17-16(15)7-9-19(17)24)21(22(20)28-2)30-13-23(11-29-12-23)14-31-32(3,25)26/h4-6,8,10H,7,9,11-14H2,1-3H3.
What are the key properties of [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate?
[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate has a molecular weight of 462.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 86677576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).