[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate

C25H28O11 — CID 67853731

IUPAC[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate
SMILESCO[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)(c2cccc3ccccc23)O[C@@H]1COC(C)=O
InChIInChI=1S/C25H28O11/c1-14(26)32-13-21-25(31-5,35-17(4)29)23(34-16(3)28)22(33-15(2)27)24(30,36-21)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,21-23,30H,13H2,1-5H3/t21-,22-,23-,24+,25+/m1/s1
InChIKeyAGOUOSFIQKZPHC-LFCBLZOASA-N
MW504.49 g/mol
LogP1.72
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate (PubChem CID 67853731) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate
PubChem CID67853731
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate
SMILESCO[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)(c2cccc3ccccc23)O[C@@H]1COC(C)=O
InChIInChI=1S/C25H28O11/c1-14(26)32-13-21-25(31-5,35-17(4)29)23(34-16(3)28)22(33-15(2)27)24(30,36-21)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,21-23,30H,13H2,1-5H3/t21-,22-,23-,24+,25+/m1/s1
InChIKeyAGOUOSFIQKZPHC-LFCBLZOASA-N
XLogP1.72
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate (CID 67853731) is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate is CO[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)(c2cccc3ccccc23)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate?
The InChIKey is AGOUOSFIQKZPHC-LFCBLZOASA-N. The full InChI is InChI=1S/C25H28O11/c1-14(26)32-13-21-25(31-5,35-17(4)29)23(34-16(3)28)22(33-15(2)27)24(30,36-21)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,21-23,30H,13H2,1-5H3/t21-,22-,23-,24+,25+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate has a molecular weight of 504.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 67853731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).