(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate

C19H22O7S — CID 23038446

IUPAC(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(S(C)=O)cc12
InChIInChI=1S/C19H22O7S/c1-6-7-15(21)26-17-14-10-12(27(5)22)8-9-13(14)16(25-11(2)20)18(23-3)19(17)24-4/h8-10H,6-7H2,1-5H3
InChIKeySAYBAXAEPCNRAL-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.23
Rot. Bonds7

About (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate

(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate (PubChem CID 23038446) has the molecular formula C19H22O7S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
PubChem CID23038446
Molecular FormulaC19H22O7S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC Name(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(S(C)=O)cc12
InChIInChI=1S/C19H22O7S/c1-6-7-15(21)26-17-14-10-12(27(5)22)8-9-13(14)16(25-11(2)20)18(23-3)19(17)24-4/h8-10H,6-7H2,1-5H3
InChIKeySAYBAXAEPCNRAL-UHFFFAOYSA-N
XLogP3.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate?
The IUPAC name of (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate (CID 23038446) is (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate.
What is the SMILES notation for (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate?
The canonical SMILES for (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate is CCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(S(C)=O)cc12.
What is the InChIKey of (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate?
The InChIKey is SAYBAXAEPCNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7S/c1-6-7-15(21)26-17-14-10-12(27(5)22)8-9-13(14)16(25-11(2)20)18(23-3)19(17)24-4/h8-10H,6-7H2,1-5H3.
What are the key properties of (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate?
(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate has a molecular weight of 394.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate is sourced from PubChem (CID 23038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).