5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one

C40H48O9S2 — CID 162802599

IUPAC5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OC4CCC(O)C5(CCCCC5)SSCCCC4O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O
InChIInChI=1S/C40H48O9S2/c1-23(2)16-25-19-27(20-26(36(25)45)17-24-8-6-9-28(41)18-24)39-38(47)37(46)35-32(21-29(42)22-33(35)49-39)48-31-11-12-34(44)40(13-4-3-5-14-40)51-50-15-7-10-30(31)43/h6,8-9,18-23,30-31,34,41-45,47H,3-5,7,10-17H2,1-2H3
InChIKeyXXGRTYDCFJVJGI-UHFFFAOYSA-N
MW736.95 g/mol
LogP8.20
Rot. Bonds7

About 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one

5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one (PubChem CID 162802599) has the molecular formula C40H48O9S2 and a molecular weight of 736.95 g/mol. Its IUPAC name is 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
PubChem CID162802599
Molecular FormulaC40H48O9S2
Molecular Weight736.95 g/mol
Exact Mass736.27
IUPAC Name5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OC4CCC(O)C5(CCCCC5)SSCCCC4O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O
InChIInChI=1S/C40H48O9S2/c1-23(2)16-25-19-27(20-26(36(25)45)17-24-8-6-9-28(41)18-24)39-38(47)37(46)35-32(21-29(42)22-33(35)49-39)48-31-11-12-34(44)40(13-4-3-5-14-40)51-50-15-7-10-30(31)43/h6,8-9,18-23,30-31,34,41-45,47H,3-5,7,10-17H2,1-2H3
InChIKeyXXGRTYDCFJVJGI-UHFFFAOYSA-N
XLogP8.20
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 58.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one with MolForge

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Related Compounds

5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
CID 162808785
2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
CID 162992074
2-(3-benzyl-4-hydroxyphenyl)-3,7-dihydroxy-5-(2-hydroxyethoxy)chromen-4-one
CID 162811970
2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
CID 163005556
2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
CID 163080563
2-(3-benzyl-4-hydroxyphenyl)-5-(1,5-dihydroxypentan-2-yloxy)-3,7-dihydroxychromen-4-one
CID 163080562
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102052885
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 57387363
3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 17129620
7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162881615
8-(3-benzyl-4-hydroxyphenyl)-5,9-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-10-one
CID 163052038
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 131676036

Frequently Asked Questions

What is the IUPAC name of 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?
The IUPAC name of 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one (CID 162802599) is 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one.
What is the SMILES notation for 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?
The canonical SMILES for 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one is CC(C)Cc1cc(-c2oc3cc(O)cc(OC4CCC(O)C5(CCCCC5)SSCCCC4O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O.
What is the InChIKey of 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?
The InChIKey is XXGRTYDCFJVJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O9S2/c1-23(2)16-25-19-27(20-26(36(25)45)17-24-8-6-9-28(41)18-24)39-38(47)37(46)35-32(21-29(42)22-33(35)49-39)48-31-11-12-34(44)40(13-4-3-5-14-40)51-50-15-7-10-30(31)43/h6,8-9,18-23,30-31,34,41-45,47H,3-5,7,10-17H2,1-2H3.
What are the key properties of 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?
5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one has a molecular weight of 736.95 g/mol, XLogP of 8.20, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one is sourced from PubChem (CID 162802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).