1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one

C23H28O7 — CID 22071210

IUPAC1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-21(28)23(14-8-9-17(25)19(27)10-14)22(29)13-16-18(26)11-15(24)12-20(16)30-23/h8-12,22,24-27,29H,2-7,13H2,1H3
InChIKeyYFTMCOXRRITREA-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one

1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one (PubChem CID 22071210) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
PubChem CID22071210
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-21(28)23(14-8-9-17(25)19(27)10-14)22(29)13-16-18(26)11-15(24)12-20(16)30-23/h8-12,22,24-27,29H,2-7,13H2,1H3
InChIKeyYFTMCOXRRITREA-UHFFFAOYSA-N
XLogP3.63
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one (CID 22071210) is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one is CCCCCCCC(=O)C1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one?
The InChIKey is YFTMCOXRRITREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-2-3-4-5-6-7-21(28)23(14-8-9-17(25)19(27)10-14)22(29)13-16-18(26)11-15(24)12-20(16)30-23/h8-12,22,24-27,29H,2-7,13H2,1H3.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one?
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one has a molecular weight of 416.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one is sourced from PubChem (CID 22071210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).