3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one

C33H40O6 — CID 122362406

IUPAC3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)c(OC/C=C(\C)CCC=C(C)C)cc3oc2c1
InChIInChI=1S/C33H40O6/c1-21(2)9-7-11-23(5)13-15-37-25-17-28(35)32-31(18-25)39-29-20-30(27(34)19-26(29)33(32)36)38-16-14-24(6)12-8-10-22(3)4/h9-10,13-14,17-20,34-35H,7-8,11-12,15-16H2,1-6H3/b23-13+,24-14+
InChIKeyAWBDGBJWLQMJRQ-RNIAWFEPSA-N
MW532.68 g/mol
LogP8.50
Rot. Bonds12

About 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one

3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one (PubChem CID 122362406) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one.

Molecular Properties

Compound Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
PubChem CID122362406
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)c(OC/C=C(\C)CCC=C(C)C)cc3oc2c1
InChIInChI=1S/C33H40O6/c1-21(2)9-7-11-23(5)13-15-37-25-17-28(35)32-31(18-25)39-29-20-30(27(34)19-26(29)33(32)36)38-16-14-24(6)12-8-10-22(3)4/h9-10,13-14,17-20,34-35H,7-8,11-12,15-16H2,1-6H3/b23-13+,24-14+
InChIKeyAWBDGBJWLQMJRQ-RNIAWFEPSA-N
XLogP8.50
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 58.50
H-Bond Donors ≤ 52
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

7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
CID 3338256
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one?
The IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one (CID 122362406) is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one.
What is the SMILES notation for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one?
The canonical SMILES for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one is CC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)c(OC/C=C(\C)CCC=C(C)C)cc3oc2c1.
What is the InChIKey of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one?
The InChIKey is AWBDGBJWLQMJRQ-RNIAWFEPSA-N. The full InChI is InChI=1S/C33H40O6/c1-21(2)9-7-11-23(5)13-15-37-25-17-28(35)32-31(18-25)39-29-20-30(27(34)19-26(29)33(32)36)38-16-14-24(6)12-8-10-22(3)4/h9-10,13-14,17-20,34-35H,7-8,11-12,15-16H2,1-6H3/b23-13+,24-14+.
What are the key properties of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one?
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one has a molecular weight of 532.68 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one is sourced from PubChem (CID 122362406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).