5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one

C18H17ClO6 — CID 162823133

IUPAC5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one
SMILESC[C@@H]1C[C@@H](O)[C@H](C=CC=Cc2cc3c(Cl)c(O)cc(O)c3c(=O)o2)O1
InChIInChI=1S/C18H17ClO6/c1-9-6-12(20)15(24-9)5-3-2-4-10-7-11-16(18(23)25-10)13(21)8-14(22)17(11)19/h2-5,7-9,12,15,20-22H,6H2,1H3/t9-,12-,15+/m1/s1
InChIKeyOQCHWPMKMLHBAH-BCQZVRRWSA-N
MW364.78 g/mol
LogP2.97
Rot. Bonds3

About 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one

5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one (PubChem CID 162823133) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one.

Molecular Properties

Compound Name5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one
PubChem CID162823133
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one
SMILESC[C@@H]1C[C@@H](O)[C@H](C=CC=Cc2cc3c(Cl)c(O)cc(O)c3c(=O)o2)O1
InChIInChI=1S/C18H17ClO6/c1-9-6-12(20)15(24-9)5-3-2-4-10-7-11-16(18(23)25-10)13(21)8-14(22)17(11)19/h2-5,7-9,12,15,20-22H,6H2,1H3/t9-,12-,15+/m1/s1
InChIKeyOQCHWPMKMLHBAH-BCQZVRRWSA-N
XLogP2.97
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one?
The IUPAC name of 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one (CID 162823133) is 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one.
What is the SMILES notation for 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one?
The canonical SMILES for 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one is C[C@@H]1C[C@@H](O)[C@H](C=CC=Cc2cc3c(Cl)c(O)cc(O)c3c(=O)o2)O1.
What is the InChIKey of 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one?
The InChIKey is OQCHWPMKMLHBAH-BCQZVRRWSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-9-6-12(20)15(24-9)5-3-2-4-10-7-11-16(18(23)25-10)13(21)8-14(22)17(11)19/h2-5,7-9,12,15,20-22H,6H2,1H3/t9-,12-,15+/m1/s1.
What are the key properties of 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one?
5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one has a molecular weight of 364.78 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one is sourced from PubChem (CID 162823133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).