(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one

C18H18O6 — CID 101488359

IUPAC(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one
SMILESCOc1cc2c(c3c1[C@H]1OC(=O)[C@@]4(CC/C=C(\C)C3)O[C@H]14)OCO2
InChIInChI=1S/C18H18O6/c1-9-4-3-5-18-16(24-18)15(23-17(18)19)13-10(6-9)14-12(21-8-22-14)7-11(13)20-2/h4,7,15-16H,3,5-6,8H2,1-2H3/b9-4+/t15-,16-,18+/m1/s1
InChIKeyAZEXZDCGEODDBX-WJOJUABBSA-N
MW330.34 g/mol
LogP2.44
Rot. Bonds1

About (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one

(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one (PubChem CID 101488359) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one.

Molecular Properties

Compound Name(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one
PubChem CID101488359
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one
SMILESCOc1cc2c(c3c1[C@H]1OC(=O)[C@@]4(CC/C=C(\C)C3)O[C@H]14)OCO2
InChIInChI=1S/C18H18O6/c1-9-4-3-5-18-16(24-18)15(23-17(18)19)13-10(6-9)14-12(21-8-22-14)7-11(13)20-2/h4,7,15-16H,3,5-6,8H2,1-2H3/b9-4+/t15-,16-,18+/m1/s1
InChIKeyAZEXZDCGEODDBX-WJOJUABBSA-N
XLogP2.44
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one?
The IUPAC name of (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one (CID 101488359) is (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one.
What is the SMILES notation for (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one?
The canonical SMILES for (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one is COc1cc2c(c3c1[C@H]1OC(=O)[C@@]4(CC/C=C(\C)C3)O[C@H]14)OCO2.
What is the InChIKey of (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one?
The InChIKey is AZEXZDCGEODDBX-WJOJUABBSA-N. The full InChI is InChI=1S/C18H18O6/c1-9-4-3-5-18-16(24-18)15(23-17(18)19)13-10(6-9)14-12(21-8-22-14)7-11(13)20-2/h4,7,15-16H,3,5-6,8H2,1-2H3/b9-4+/t15-,16-,18+/m1/s1.
What are the key properties of (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one?
(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one has a molecular weight of 330.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one is sourced from PubChem (CID 101488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).