11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C21H12O4 — CID 71439122

IUPAC11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESO=C1c2ccccc2-c2c(-c3ccccc3)oc3c(O)c(O)cc1c23
InChIInChI=1S/C21H12O4/c22-15-10-14-17-16(12-8-4-5-9-13(12)18(14)23)20(25-21(17)19(15)24)11-6-2-1-3-7-11/h1-10,22,24H
InChIKeyCMSNZRZHKNVZJG-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.72
Rot. Bonds1

About 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 71439122) has the molecular formula C21H12O4 and a molecular weight of 328.32 g/mol. Its IUPAC name is 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID71439122
Molecular FormulaC21H12O4
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC Name11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESO=C1c2ccccc2-c2c(-c3ccccc3)oc3c(O)c(O)cc1c23
InChIInChI=1S/C21H12O4/c22-15-10-14-17-16(12-8-4-5-9-13(12)18(14)23)20(25-21(17)19(15)24)11-6-2-1-3-7-11/h1-10,22,24H
InChIKeyCMSNZRZHKNVZJG-UHFFFAOYSA-N
XLogP4.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 134310055

Frequently Asked Questions

What is the IUPAC name of 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 71439122) is 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is O=C1c2ccccc2-c2c(-c3ccccc3)oc3c(O)c(O)cc1c23.
What is the InChIKey of 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is CMSNZRZHKNVZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O4/c22-15-10-14-17-16(12-8-4-5-9-13(12)18(14)23)20(25-21(17)19(15)24)11-6-2-1-3-7-11/h1-10,22,24H.
What are the key properties of 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 328.32 g/mol, XLogP of 4.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dihydroxy-15-phenyl-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 71439122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).