[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate

C23H26O7S — CID 145128973

IUPAC[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc3ccccc3c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C23H26O7S/c1-13-21(28-15(3)25)20(12-27-14(2)24)30-23(22(13)29-16(4)26)31-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,13,20-23H,12H2,1-4H3/t13?,20?,21-,22?,23-/m1/s1
InChIKeyLDZLUXYPKIJKMT-MAZHHCAMSA-N
MW446.52 g/mol
LogP3.72
Rot. Bonds6

About [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 145128973) has the molecular formula C23H26O7S and a molecular weight of 446.52 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
PubChem CID145128973
Molecular FormulaC23H26O7S
Molecular Weight446.52 g/mol
Exact Mass446.14
IUPAC Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc3ccccc3c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C23H26O7S/c1-13-21(28-15(3)25)20(12-27-14(2)24)30-23(22(13)29-16(4)26)31-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,13,20-23H,12H2,1-4H3/t13?,20?,21-,22?,23-/m1/s1
InChIKeyLDZLUXYPKIJKMT-MAZHHCAMSA-N
XLogP3.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.72
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 [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (CID 145128973) is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc3ccccc3c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is LDZLUXYPKIJKMT-MAZHHCAMSA-N. The full InChI is InChI=1S/C23H26O7S/c1-13-21(28-15(3)25)20(12-27-14(2)24)30-23(22(13)29-16(4)26)31-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,13,20-23H,12H2,1-4H3/t13?,20?,21-,22?,23-/m1/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 446.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 145128973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).