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

C22H24O7S — CID 102151354

IUPAC[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc3ccccc3c2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24O7S/c1-13(23)26-12-20-22(28-15(3)25)19(27-14(2)24)11-21(29-20)30-18-9-8-16-6-4-5-7-17(16)10-18/h4-10,19-22H,11-12H2,1-3H3/t19-,20-,21-,22+/m1/s1
InChIKeyZJYMLNODHGATHS-YSFYHYPLSA-N
MW432.49 g/mol
LogP3.47
Rot. Bonds6

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

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 102151354) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
PubChem CID102151354
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc3ccccc3c2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24O7S/c1-13(23)26-12-20-22(28-15(3)25)19(27-14(2)24)11-21(29-20)30-18-9-8-16-6-4-5-7-17(16)10-18/h4-10,19-22H,11-12H2,1-3H3/t19-,20-,21-,22+/m1/s1
InChIKeyZJYMLNODHGATHS-YSFYHYPLSA-N
XLogP3.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.47
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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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate
CID 142403108
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate
CID 72701811
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
CID 122389490
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate (CID 102151354) is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccc3ccccc3c2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is ZJYMLNODHGATHS-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H24O7S/c1-13(23)26-12-20-22(28-15(3)25)19(27-14(2)24)11-21(29-20)30-18-9-8-16-6-4-5-7-17(16)10-18/h4-10,19-22H,11-12H2,1-3H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 432.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).