[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate

C23H24O7 — CID 10927761

IUPAC[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate
SMILESO=C(O[C@H](COc1cccc2ccccc12)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C23H24O7/c24-13-18(25)21(26)22(27)20(30-23(28)16-8-2-1-3-9-16)14-29-19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,20-22,24-27H,13-14H2/t18-,20+,21+,22+/m0/s1
InChIKeyILECGFFBJXYFMR-BDKRGJGYSA-N
MW412.44 g/mol
LogP1.52
Rot. Bonds9

About [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate

[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate (PubChem CID 10927761) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate
PubChem CID10927761
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate
SMILESO=C(O[C@H](COc1cccc2ccccc12)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C23H24O7/c24-13-18(25)21(26)22(27)20(30-23(28)16-8-2-1-3-9-16)14-29-19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,20-22,24-27H,13-14H2/t18-,20+,21+,22+/m0/s1
InChIKeyILECGFFBJXYFMR-BDKRGJGYSA-N
XLogP1.52
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
4-hydroxy-5-naphthalen-1-yloxypent-1-en-3-one
CID 70402211
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
benzene;naphthalen-1-yloxymethanol
CID 70447137
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate (CID 10927761) is [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate is O=C(O[C@H](COc1cccc2ccccc12)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate?
The InChIKey is ILECGFFBJXYFMR-BDKRGJGYSA-N. The full InChI is InChI=1S/C23H24O7/c24-13-18(25)21(26)22(27)20(30-23(28)16-8-2-1-3-9-16)14-29-19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,20-22,24-27H,13-14H2/t18-,20+,21+,22+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate?
[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate has a molecular weight of 412.44 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate is sourced from PubChem (CID 10927761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).