3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

C21H28O6 — CID 162997327

IUPAC3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCOC1c2cc(C(C)C)c(O)c(O)c2C23CC(O)CC(C)(C)C2C1OC3=O
InChIInChI=1S/C21H28O6/c1-9(2)11-6-12-13(15(24)14(11)23)21-8-10(22)7-20(3,4)18(21)17(16(12)26-5)27-19(21)25/h6,9-10,16-18,22-24H,7-8H2,1-5H3
InChIKeyOPKZBJRGPVMQNF-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.88
Rot. Bonds2

About 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one (PubChem CID 162997327) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.

Molecular Properties

Compound Name3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
PubChem CID162997327
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCOC1c2cc(C(C)C)c(O)c(O)c2C23CC(O)CC(C)(C)C2C1OC3=O
InChIInChI=1S/C21H28O6/c1-9(2)11-6-12-13(15(24)14(11)23)21-8-10(22)7-20(3,4)18(21)17(16(12)26-5)27-19(21)25/h6,9-10,16-18,22-24H,7-8H2,1-5H3
InChIKeyOPKZBJRGPVMQNF-UHFFFAOYSA-N
XLogP2.88
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The IUPAC name of 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one (CID 162997327) is 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.
What is the SMILES notation for 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The canonical SMILES for 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one is COC1c2cc(C(C)C)c(O)c(O)c2C23CC(O)CC(C)(C)C2C1OC3=O.
What is the InChIKey of 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The InChIKey is OPKZBJRGPVMQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-9(2)11-6-12-13(15(24)14(11)23)21-8-10(22)7-20(3,4)18(21)17(16(12)26-5)27-19(21)25/h6,9-10,16-18,22-24H,7-8H2,1-5H3.
What are the key properties of 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one has a molecular weight of 376.45 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one is sourced from PubChem (CID 162997327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).