1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one

C28H32O6 — CID 176514014

IUPAC1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C28H32O6/c1-15(2)6-10-19-25(31)20(11-7-17(5)8-12-22(30)16(3)4)28-24(26(19)32)27(33)21-14-18(29)9-13-23(21)34-28/h6-7,9,13-14,22,29-32H,3,8,10-12H2,1-2,4-5H3/b17-7+/t22-/m0/s1
InChIKeyOKAKHZYIGPWLSK-YRNBWCPGSA-N
MW464.56 g/mol
LogP5.78
Rot. Bonds8

About 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one

1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 176514014) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID176514014
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C28H32O6/c1-15(2)6-10-19-25(31)20(11-7-17(5)8-12-22(30)16(3)4)28-24(26(19)32)27(33)21-14-18(29)9-13-23(21)34-28/h6-7,9,13-14,22,29-32H,3,8,10-12H2,1-2,4-5H3/b17-7+/t22-/m0/s1
InChIKeyOKAKHZYIGPWLSK-YRNBWCPGSA-N
XLogP5.78
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
CID 163090353
[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
CID 53355126
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6,7-tetrahydroxy-5-(3-methylbut-2-enyl)xanthen-9-one
CID 73043803
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 11619632
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one (CID 176514014) is 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one is C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12.
What is the InChIKey of 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is OKAKHZYIGPWLSK-YRNBWCPGSA-N. The full InChI is InChI=1S/C28H32O6/c1-15(2)6-10-19-25(31)20(11-7-17(5)8-12-22(30)16(3)4)28-24(26(19)32)27(33)21-14-18(29)9-13-23(21)34-28/h6-7,9,13-14,22,29-32H,3,8,10-12H2,1-2,4-5H3/b17-7+/t22-/m0/s1.
What are the key properties of 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one?
1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 464.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 176514014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).