[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium

C30H37O6+ — CID 163982084

IUPAC[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium
SMILESCC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc([OH2+])c1O
InChIInChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/p+1/b19-10+/t26-/m0/s1
InChIKeySZHDIKOQLFZADP-XBPZWBIKSA-O
MW493.62 g/mol
LogP6.69
Rot. Bonds8

About [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium

[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium (PubChem CID 163982084) has the molecular formula C30H37O6+ and a molecular weight of 493.62 g/mol. Its IUPAC name is [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium.

Molecular Properties

Compound Name[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium
PubChem CID163982084
Molecular FormulaC30H37O6+
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium
SMILESCC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc([OH2+])c1O
InChIInChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/p+1/b19-10+/t26-/m0/s1
InChIKeySZHDIKOQLFZADP-XBPZWBIKSA-O
XLogP6.69
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 70801801
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
2-[3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72954473
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 15341467
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 46209559
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
CID 122527107
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 73085040
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693
(2S)-2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 91602885
2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72972601
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 58114367
(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163074365

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium?
The IUPAC name of [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium (CID 163982084) is [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium.
What is the SMILES notation for [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium?
The canonical SMILES for [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium is CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc([OH2+])c1O.
What is the InChIKey of [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium?
The InChIKey is SZHDIKOQLFZADP-XBPZWBIKSA-O. The full InChI is InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/p+1/b19-10+/t26-/m0/s1.
What are the key properties of [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium?
[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium has a molecular weight of 493.62 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium is sourced from PubChem (CID 163982084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).