(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate

C13H18O4S — CID 129298721

IUPAC(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
SMILESCc1ccc2c(c1)OCC(C)(COS(C)(=O)=O)C2
InChIInChI=1S/C13H18O4S/c1-10-4-5-11-7-13(2,8-16-12(11)6-10)9-17-18(3,14)15/h4-6H,7-9H2,1-3H3
InChIKeyOCPVVGUSLVBIEJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.91
Rot. Bonds3

About (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate

(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate (PubChem CID 129298721) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
PubChem CID129298721
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
SMILESCc1ccc2c(c1)OCC(C)(COS(C)(=O)=O)C2
InChIInChI=1S/C13H18O4S/c1-10-4-5-11-7-13(2,8-16-12(11)6-10)9-17-18(3,14)15/h4-6H,7-9H2,1-3H3
InChIKeyOCPVVGUSLVBIEJ-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The IUPAC name of (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate (CID 129298721) is (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate.
What is the SMILES notation for (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The canonical SMILES for (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate is Cc1ccc2c(c1)OCC(C)(COS(C)(=O)=O)C2.
What is the InChIKey of (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The InChIKey is OCPVVGUSLVBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-4-5-11-7-13(2,8-16-12(11)6-10)9-17-18(3,14)15/h4-6H,7-9H2,1-3H3.
What are the key properties of (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
(3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate has a molecular weight of 270.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate is sourced from PubChem (CID 129298721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).