1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one

C28H32O7 — CID 171357695

IUPAC1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(/C)CC=C(C)C
InChIInChI=1S/C28H32O7/c1-15(2)6-7-16(3)8-11-19-24-22(13-21(31)28(19)34-5)35-23-12-20(30)18(10-9-17(4)14-29)26(32)25(23)27(24)33/h6,8-9,12-13,29-32H,7,10-11,14H2,1-5H3/b16-8-,17-9+
InChIKeySSSDNYXFIJZGJS-VAQFQWRASA-N
MW480.56 g/mol
LogP5.40
Rot. Bonds8

About 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one

1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one (PubChem CID 171357695) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one.

Molecular Properties

Compound Name1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
PubChem CID171357695
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(/C)CC=C(C)C
InChIInChI=1S/C28H32O7/c1-15(2)6-7-16(3)8-11-19-24-22(13-21(31)28(19)34-5)35-23-12-20(30)18(10-9-17(4)14-29)26(32)25(23)27(24)33/h6,8-9,12-13,29-32H,7,10-11,14H2,1-5H3/b16-8-,17-9+
InChIKeySSSDNYXFIJZGJS-VAQFQWRASA-N
XLogP5.40
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.40
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

2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
CID 163086226
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
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one?
The IUPAC name of 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) is 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one.
What is the SMILES notation for 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one?
The canonical SMILES for 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one is COc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(/C)CC=C(C)C.
What is the InChIKey of 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one?
The InChIKey is SSSDNYXFIJZGJS-VAQFQWRASA-N. The full InChI is InChI=1S/C28H32O7/c1-15(2)6-7-16(3)8-11-19-24-22(13-21(31)28(19)34-5)35-23-12-20(30)18(10-9-17(4)14-29)26(32)25(23)27(24)33/h6,8-9,12-13,29-32H,7,10-11,14H2,1-5H3/b16-8-,17-9+.
What are the key properties of 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one?
1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one has a molecular weight of 480.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one is sourced from PubChem (CID 171357695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).