11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C16H16O4 — CID 10445925

IUPAC11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1cc(C(C)C)c2cc(C)c(O)c3c2c1C(=O)O3
InChIInChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3
InChIKeyXSUYKFNENYNSMG-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds2

About 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 10445925) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

Compound Name11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
PubChem CID10445925
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1cc(C(C)C)c2cc(C)c(O)c3c2c1C(=O)O3
InChIInChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3
InChIKeyXSUYKFNENYNSMG-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The IUPAC name of 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 10445925) is 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.
What is the SMILES notation for 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The canonical SMILES for 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is COc1cc(C(C)C)c2cc(C)c(O)c3c2c1C(=O)O3.
What is the InChIKey of 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The InChIKey is XSUYKFNENYNSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3.
What are the key properties of 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 272.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 10445925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).