[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate

C31H30O7 — CID 54583101

IUPAC[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C31H30O7/c1-17(2)11-13-20-22(32)15-23-27(28(20)33)29(34)26-21(14-12-18(3)4)30(36-5)25(16-24(26)37-23)38-31(35)19-9-7-6-8-10-19/h6-12,15-16,32-33H,13-14H2,1-5H3
InChIKeyPZHXWXLAJJOECM-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.60
Rot. Bonds7

About [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate

[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate (PubChem CID 54583101) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate.

Molecular Properties

Compound Name[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate
PubChem CID54583101
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C31H30O7/c1-17(2)11-13-20-22(32)15-23-27(28(20)33)29(34)26-21(14-12-18(3)4)30(36-5)25(16-24(26)37-23)38-31(35)19-9-7-6-8-10-19/h6-12,15-16,32-33H,13-14H2,1-5H3
InChIKeyPZHXWXLAJJOECM-UHFFFAOYSA-N
XLogP6.60
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate?
The IUPAC name of [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate (CID 54583101) is [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate.
What is the SMILES notation for [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate?
The canonical SMILES for [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate is COc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate?
The InChIKey is PZHXWXLAJJOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7/c1-17(2)11-13-20-22(32)15-23-27(28(20)33)29(34)26-21(14-12-18(3)4)30(36-5)25(16-24(26)37-23)38-31(35)19-9-7-6-8-10-19/h6-12,15-16,32-33H,13-14H2,1-5H3.
What are the key properties of [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate?
[6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate has a molecular weight of 514.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-dihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] benzoate is sourced from PubChem (CID 54583101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).