15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione

C19H21ClO6 — CID 78088468

IUPAC15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
SMILESCOc1cc(O)c(Cl)c2c1C(=O)OC(C)CCC(=O)CCC=CC(=O)C2
InChIInChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3
InChIKeyWJNTWPSDKYZENI-UHFFFAOYSA-N
MW380.82 g/mol
LogP3.41
Rot. Bonds1

About 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione

15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione (PubChem CID 78088468) has the molecular formula C19H21ClO6 and a molecular weight of 380.82 g/mol. Its IUPAC name is 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione.

Molecular Properties

Compound Name15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
PubChem CID78088468
Molecular FormulaC19H21ClO6
Molecular Weight380.82 g/mol
Exact Mass380.10
IUPAC Name15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
SMILESCOc1cc(O)c(Cl)c2c1C(=O)OC(C)CCC(=O)CCC=CC(=O)C2
InChIInChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3
InChIKeyWJNTWPSDKYZENI-UHFFFAOYSA-N
XLogP3.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione?
The IUPAC name of 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione (CID 78088468) is 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione.
What is the SMILES notation for 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione?
The canonical SMILES for 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione is COc1cc(O)c(Cl)c2c1C(=O)OC(C)CCC(=O)CCC=CC(=O)C2.
What is the InChIKey of 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione?
The InChIKey is WJNTWPSDKYZENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3.
What are the key properties of 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione?
15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione has a molecular weight of 380.82 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione is sourced from PubChem (CID 78088468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).