(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate

C21H22O7S — CID 538613

IUPAC(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc3ccccc3c2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H22O7S/c1-12(22)25-11-18-19(26-13(2)23)20(27-14(3)24)21(28-18)29-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,18-21H,11H2,1-3H3
InChIKeyUOIMQVIFJGBHTE-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.08
Rot. Bonds6

About (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate

(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate (PubChem CID 538613) has the molecular formula C21H22O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate
PubChem CID538613
Molecular FormulaC21H22O7S
Molecular Weight418.47 g/mol
Exact Mass418.11
IUPAC Name(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc3ccccc3c2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H22O7S/c1-12(22)25-11-18-19(26-13(2)23)20(27-14(3)24)21(28-18)29-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,18-21H,11H2,1-3H3
InChIKeyUOIMQVIFJGBHTE-UHFFFAOYSA-N
XLogP3.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate (CID 538613) is (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate is CC(=O)OCC1OC(Sc2ccc3ccccc3c2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate?
The InChIKey is UOIMQVIFJGBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7S/c1-12(22)25-11-18-19(26-13(2)23)20(27-14(3)24)21(28-18)29-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,18-21H,11H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate has a molecular weight of 418.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-naphthalen-2-ylsulfanyloxolan-2-yl)methyl acetate is sourced from PubChem (CID 538613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).