1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione

C34H42O6 — CID 163045828

IUPAC1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione
SMILESCOc1cc(O)c2c(=O)c3c(oc2c1CC=C(C)C)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C34H42O6/c1-20(2)10-9-11-23(7)15-17-34(16-14-22(5)6)30-28(19-26(36)33(34)38)40-32-24(13-12-21(3)4)27(39-8)18-25(35)29(32)31(30)37/h10,12,14-15,18-19,35-36H,9,11,13,16-17H2,1-8H3
InChIKeyFJLWRWKTILQEIK-UHFFFAOYSA-N
MW546.70 g/mol
LogP8.17
Rot. Bonds10

About 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione

1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione (PubChem CID 163045828) has the molecular formula C34H42O6 and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione.

Molecular Properties

Compound Name1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione
PubChem CID163045828
Molecular FormulaC34H42O6
Molecular Weight546.70 g/mol
Exact Mass546.30
IUPAC Name1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione
SMILESCOc1cc(O)c2c(=O)c3c(oc2c1CC=C(C)C)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C34H42O6/c1-20(2)10-9-11-23(7)15-17-34(16-14-22(5)6)30-28(19-26(36)33(34)38)40-32-24(13-12-21(3)4)27(39-8)18-25(35)29(32)31(30)37/h10,12,14-15,18-19,35-36H,9,11,13,16-17H2,1-8H3
InChIKeyFJLWRWKTILQEIK-UHFFFAOYSA-N
XLogP8.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 25209201
3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione
CID 135955994
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 11167179
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
2-(furan-2-yl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 166172029
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione?
The IUPAC name of 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione (CID 163045828) is 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione.
What is the SMILES notation for 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione?
The canonical SMILES for 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione is COc1cc(O)c2c(=O)c3c(oc2c1CC=C(C)C)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)CCC=C(C)C.
What is the InChIKey of 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione?
The InChIKey is FJLWRWKTILQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6/c1-20(2)10-9-11-23(7)15-17-34(16-14-22(5)6)30-28(19-26(36)33(34)38)40-32-24(13-12-21(3)4)27(39-8)18-25(35)29(32)31(30)37/h10,12,14-15,18-19,35-36H,9,11,13,16-17H2,1-8H3.
What are the key properties of 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione?
1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione has a molecular weight of 546.70 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylocta-2,6-dienyl)-3,8-dihydroxy-6-methoxy-1,5-bis(3-methylbut-2-enyl)xanthene-2,9-dione is sourced from PubChem (CID 163045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).