5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol

C16H12O4 — CID 636884

IUPAC5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol
SMILESCOc1c(O)cc2ccc3cc(O)cc4c3c2c1CO4
InChIInChI=1S/C16H12O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h2-6,17-18H,7H2,1H3
InChIKeySBFGLQBYWJJLEG-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.31
Rot. Bonds1

About 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol

5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol (PubChem CID 636884) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol.

Molecular Properties

Compound Name5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol
PubChem CID636884
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol
SMILESCOc1c(O)cc2ccc3cc(O)cc4c3c2c1CO4
InChIInChI=1S/C16H12O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h2-6,17-18H,7H2,1H3
InChIKeySBFGLQBYWJJLEG-UHFFFAOYSA-N
XLogP3.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol?
The IUPAC name of 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol (CID 636884) is 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol.
What is the SMILES notation for 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol?
The canonical SMILES for 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol is COc1c(O)cc2ccc3cc(O)cc4c3c2c1CO4.
What is the InChIKey of 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol?
The InChIKey is SBFGLQBYWJJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h2-6,17-18H,7H2,1H3.
What are the key properties of 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol?
5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol has a molecular weight of 268.27 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-6,13-diol is sourced from PubChem (CID 636884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).