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

C30H42O7 — CID 91510891

IUPAC1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)C1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(35)30(21-15-16-24(32)26(34)17-21)29(36)20-23-25(33)18-22(31)19-27(23)37-30/h15-19,29,31-34,36H,2-14,20H2,1H3
InChIKeyIINLRWHASSYMKU-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.36
Rot. Bonds15

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

1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one (PubChem CID 91510891) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
PubChem CID91510891
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)C1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(35)30(21-15-16-24(32)26(34)17-21)29(36)20-23-25(33)18-22(31)19-27(23)37-30/h15-19,29,31-34,36H,2-14,20H2,1H3
InChIKeyIINLRWHASSYMKU-UHFFFAOYSA-N
XLogP6.36
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.36
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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Related Compounds

1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
CID 22071210
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
CID 91468798
[2-(3,4-dihydroxyphenyl)-2,3,4,4-tetra(heptadecanoyl)-5,7-dihydroxychromen-3-yl] heptadecanoate
CID 91342423
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol
CID 68909708
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 11734547
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one
CID 101154606
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol
CID 171148392
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one (CID 91510891) is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=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]pentadecan-1-one?
The InChIKey is IINLRWHASSYMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(35)30(21-15-16-24(32)26(34)17-21)29(36)20-23-25(33)18-22(31)19-27(23)37-30/h15-19,29,31-34,36H,2-14,20H2,1H3.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one?
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one has a molecular weight of 514.66 g/mol, XLogP of 6.36, 15 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]pentadecan-1-one is sourced from PubChem (CID 91510891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).