[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate

C31H30O8S — CID 72701811

IUPAC[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OCC#Cc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H30O8S/c1-20(32)36-19-27-28(37-21(2)33)29(35-17-9-12-23-10-5-4-6-11-23)30(38-22(3)34)31(39-27)40-26-16-15-24-13-7-8-14-25(24)18-26/h4-8,10-11,13-16,18,27-31H,17,19H2,1-3H3/t27-,28+,29+,30-,31+/m1/s1
InChIKeyZJBAENDBIUCQLZ-NBCLCUQJSA-N
MW562.64 g/mol
LogP4.52
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate (PubChem CID 72701811) has the molecular formula C31H30O8S and a molecular weight of 562.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate
PubChem CID72701811
Molecular FormulaC31H30O8S
Molecular Weight562.64 g/mol
Exact Mass562.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OCC#Cc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H30O8S/c1-20(32)36-19-27-28(37-21(2)33)29(35-17-9-12-23-10-5-4-6-11-23)30(38-22(3)34)31(39-27)40-26-16-15-24-13-7-8-14-25(24)18-26/h4-8,10-11,13-16,18,27-31H,17,19H2,1-3H3/t27-,28+,29+,30-,31+/m1/s1
InChIKeyZJBAENDBIUCQLZ-NBCLCUQJSA-N
XLogP4.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102151354
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate (CID 72701811) is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OCC#Cc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate?
The InChIKey is ZJBAENDBIUCQLZ-NBCLCUQJSA-N. The full InChI is InChI=1S/C31H30O8S/c1-20(32)36-19-27-28(37-21(2)33)29(35-17-9-12-23-10-5-4-6-11-23)30(38-22(3)34)31(39-27)40-26-16-15-24-13-7-8-14-25(24)18-26/h4-8,10-11,13-16,18,27-31H,17,19H2,1-3H3/t27-,28+,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate has a molecular weight of 562.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-naphthalen-2-ylsulfanyl-4-(3-phenylprop-2-ynoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 72701811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).