5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one

C30H40O10 — CID 22696566

IUPAC5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one
SMILESCCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(OC(OCCO)C(O)C(O)C(C)O)cc3)coc2c1
InChIInChI=1S/C30H40O10/c1-3-4-5-6-7-8-14-37-22-16-24(33)26-25(17-22)39-18-23(28(26)35)20-9-11-21(12-10-20)40-30(38-15-13-31)29(36)27(34)19(2)32/h9-12,16-19,27,29-34,36H,3-8,13-15H2,1-2H3
InChIKeyDYCDYVLFYPIJCK-UHFFFAOYSA-N
MW560.64 g/mol
LogP3.72
Rot. Bonds17

About 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one

5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one (PubChem CID 22696566) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one
PubChem CID22696566
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Name5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one
SMILESCCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(OC(OCCO)C(O)C(O)C(C)O)cc3)coc2c1
InChIInChI=1S/C30H40O10/c1-3-4-5-6-7-8-14-37-22-16-24(33)26-25(17-22)39-18-23(28(26)35)20-9-11-21(12-10-20)40-30(38-15-13-31)29(36)27(34)19(2)32/h9-12,16-19,27,29-34,36H,3-8,13-15H2,1-2H3
InChIKeyDYCDYVLFYPIJCK-UHFFFAOYSA-N
XLogP3.72
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 141260005
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
7-(2-hydroxyethoxy)-5-methyl-3-phenylchromen-4-one
CID 22641127
5-hydroxy-7-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 141259926
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
CID 24971216

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one?
The IUPAC name of 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one (CID 22696566) is 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one is CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(OC(OCCO)C(O)C(O)C(C)O)cc3)coc2c1.
What is the InChIKey of 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one?
The InChIKey is DYCDYVLFYPIJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O10/c1-3-4-5-6-7-8-14-37-22-16-24(33)26-25(17-22)39-18-23(28(26)35)20-9-11-21(12-10-20)40-30(38-15-13-31)29(36)27(34)19(2)32/h9-12,16-19,27,29-34,36H,3-8,13-15H2,1-2H3.
What are the key properties of 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one?
5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one has a molecular weight of 560.64 g/mol, XLogP of 3.72, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one is sourced from PubChem (CID 22696566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).