(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one

C26H30O5 — CID 162938425

IUPAC(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one
SMILESCC(C)=C[C@@H](C)CC=CCc1c(C)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1O)CO2
InChIInChI=1S/C26H30O5/c1-15(2)11-16(3)7-5-6-8-19-17(4)12-23-24(25(19)29)26(30)21(14-31-23)20-10-9-18(27)13-22(20)28/h5-6,9-13,16,21,27-29H,7-8,14H2,1-4H3/t16-,21+/m0/s1
InChIKeyDTOHKGTXVWEZIA-HRAATJIYSA-N
MW422.52 g/mol
LogP5.56
Rot. Bonds6

About (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one

(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one (PubChem CID 162938425) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one
PubChem CID162938425
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one
SMILESCC(C)=C[C@@H](C)CC=CCc1c(C)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1O)CO2
InChIInChI=1S/C26H30O5/c1-15(2)11-16(3)7-5-6-8-19-17(4)12-23-24(25(19)29)26(30)21(14-31-23)20-10-9-18(27)13-22(20)28/h5-6,9-13,16,21,27-29H,7-8,14H2,1-4H3/t16-,21+/m0/s1
InChIKeyDTOHKGTXVWEZIA-HRAATJIYSA-N
XLogP5.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 11964495
(7S)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044002
(7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044003
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 74977373
(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163047816
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163007617
(3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162857311
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one (CID 162938425) is (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one is CC(C)=C[C@@H](C)CC=CCc1c(C)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1O)CO2.
What is the InChIKey of (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one?
The InChIKey is DTOHKGTXVWEZIA-HRAATJIYSA-N. The full InChI is InChI=1S/C26H30O5/c1-15(2)11-16(3)7-5-6-8-19-17(4)12-23-24(25(19)29)26(30)21(14-31-23)20-10-9-18(27)13-22(20)28/h5-6,9-13,16,21,27-29H,7-8,14H2,1-4H3/t16-,21+/m0/s1.
What are the key properties of (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one?
(3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one has a molecular weight of 422.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dihydroxyphenyl)-6-[(5S)-5,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162938425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).