2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one

C29H34O7 — CID 163086226

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)CO
InChIInChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-11-19-21(31)13-24-26(27(19)33)28(34)25-20(12-10-18(4)15-30)29(35-5)22(32)14-23(25)36-24/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3
InChIKeyNYNDEBFRZFBLCF-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.79
Rot. Bonds9

About 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one

2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one (PubChem CID 163086226) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
PubChem CID163086226
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)CO
InChIInChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-11-19-21(31)13-24-26(27(19)33)28(34)25-20(12-10-18(4)15-30)29(35-5)22(32)14-23(25)36-24/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3
InChIKeyNYNDEBFRZFBLCF-UHFFFAOYSA-N
XLogP5.79
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
CID 171357695
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
CID 102228587
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
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
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one (CID 163086226) is 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one is COc1c(O)cc2oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)CO.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one?
The InChIKey is NYNDEBFRZFBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-11-19-21(31)13-24-26(27(19)33)28(34)25-20(12-10-18(4)15-30)29(35-5)22(32)14-23(25)36-24/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one?
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one has a molecular weight of 494.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one is sourced from PubChem (CID 163086226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).