[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate

C22H28O7S2 — CID 59109952

IUPAC[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate
SMILESCOCOc1ccc([C@@]2(C)CSc3cc(OCOC)ccc3C2COS(C)(=O)=O)cc1
InChIInChI=1S/C22H28O7S2/c1-22(16-5-7-17(8-6-16)27-14-25-2)13-30-21-11-18(28-15-26-3)9-10-19(21)20(22)12-29-31(4,23)24/h5-11,20H,12-15H2,1-4H3/t20?,22-/m1/s1
InChIKeyWABXSRZDEBTRBJ-LWMIZPGFSA-N
MW468.59 g/mol
LogP3.78
Rot. Bonds10

About [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate

[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate (PubChem CID 59109952) has the molecular formula C22H28O7S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate
PubChem CID59109952
Molecular FormulaC22H28O7S2
Molecular Weight468.59 g/mol
Exact Mass468.13
IUPAC Name[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate
SMILESCOCOc1ccc([C@@]2(C)CSc3cc(OCOC)ccc3C2COS(C)(=O)=O)cc1
InChIInChI=1S/C22H28O7S2/c1-22(16-5-7-17(8-6-16)27-14-25-2)13-30-21-11-18(28-15-26-3)9-10-19(21)20(22)12-29-31(4,23)24/h5-11,20H,12-15H2,1-4H3/t20?,22-/m1/s1
InChIKeyWABXSRZDEBTRBJ-LWMIZPGFSA-N
XLogP3.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate (CID 59109952) is [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate is COCOc1ccc([C@@]2(C)CSc3cc(OCOC)ccc3C2COS(C)(=O)=O)cc1.
What is the InChIKey of [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate?
The InChIKey is WABXSRZDEBTRBJ-LWMIZPGFSA-N. The full InChI is InChI=1S/C22H28O7S2/c1-22(16-5-7-17(8-6-16)27-14-25-2)13-30-21-11-18(28-15-26-3)9-10-19(21)20(22)12-29-31(4,23)24/h5-11,20H,12-15H2,1-4H3/t20?,22-/m1/s1.
What are the key properties of [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate?
[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate has a molecular weight of 468.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate is sourced from PubChem (CID 59109952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).