[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate

C32H36O16 — CID 44582320

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3cc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3c2)OC[C@H]1OC(C)=O
InChIInChI=1S/C32H36O16/c1-15(33)41-25-13-39-31(29(45-19(5)37)27(25)43-17(3)35)47-23-9-7-22-12-24(10-8-21(22)11-23)48-32-30(46-20(6)38)28(44-18(4)36)26(14-40-32)42-16(2)34/h7-12,25-32H,13-14H2,1-6H3/t25-,26-,27+,28+,29-,30-,31+,32+/m1/s1
InChIKeyZWAQTRKNLOAPAV-SBHPHKOISA-N
MW676.62 g/mol
LogP1.90
Rot. Bonds10

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate (PubChem CID 44582320) has the molecular formula C32H36O16 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
PubChem CID44582320
Molecular FormulaC32H36O16
Molecular Weight676.62 g/mol
Exact Mass676.20
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3cc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3c2)OC[C@H]1OC(C)=O
InChIInChI=1S/C32H36O16/c1-15(33)41-25-13-39-31(29(45-19(5)37)27(25)43-17(3)35)47-23-9-7-22-12-24(10-8-21(22)11-23)48-32-30(46-20(6)38)28(44-18(4)36)26(14-40-32)42-16(2)34/h7-12,25-32H,13-14H2,1-6H3/t25-,26-,27+,28+,29-,30-,31+,32+/m1/s1
InChIKeyZWAQTRKNLOAPAV-SBHPHKOISA-N
XLogP1.90
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate (CID 44582320) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3cc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3c2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is ZWAQTRKNLOAPAV-SBHPHKOISA-N. The full InChI is InChI=1S/C32H36O16/c1-15(33)41-25-13-39-31(29(45-19(5)37)27(25)43-17(3)35)47-23-9-7-22-12-24(10-8-21(22)11-23)48-32-30(46-20(6)38)28(44-18(4)36)26(14-40-32)42-16(2)34/h7-12,25-32H,13-14H2,1-6H3/t25-,26-,27+,28+,29-,30-,31+,32+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 676.62 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 44582320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).