(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

C19H19ClO6 — CID 11494620

IUPAC(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc(O)c2c(c1Cl)CC(=O)/C=C/C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C19H19ClO6/c1-10-7-15-14(26-15)6-4-3-5-11(21)8-12-17(19(23)25-10)13(22)9-16(24-2)18(12)20/h3-6,9-10,14-15,22H,7-8H2,1-2H3/b5-3+,6-4+/t10-,14-,15-/m1/s1
InChIKeyQTGJWGBEDKNQAI-IQTPZEKISA-N
MW378.81 g/mol
LogP2.99
Rot. Bonds1

About (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (PubChem CID 11494620) has the molecular formula C19H19ClO6 and a molecular weight of 378.81 g/mol. Its IUPAC name is (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
PubChem CID11494620
Molecular FormulaC19H19ClO6
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Name(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc(O)c2c(c1Cl)CC(=O)/C=C/C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C19H19ClO6/c1-10-7-15-14(26-15)6-4-3-5-11(21)8-12-17(19(23)25-10)13(22)9-16(24-2)18(12)20/h3-6,9-10,14-15,22H,7-8H2,1-2H3/b5-3+,6-4+/t10-,14-,15-/m1/s1
InChIKeyQTGJWGBEDKNQAI-IQTPZEKISA-N
XLogP2.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The IUPAC name of (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (CID 11494620) is (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.
What is the SMILES notation for (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The canonical SMILES for (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is COc1cc(O)c2c(c1Cl)CC(=O)/C=C/C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O.
What is the InChIKey of (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The InChIKey is QTGJWGBEDKNQAI-IQTPZEKISA-N. The full InChI is InChI=1S/C19H19ClO6/c1-10-7-15-14(26-15)6-4-3-5-11(21)8-12-17(19(23)25-10)13(22)9-16(24-2)18(12)20/h3-6,9-10,14-15,22H,7-8H2,1-2H3/b5-3+,6-4+/t10-,14-,15-/m1/s1.
What are the key properties of (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
(4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione has a molecular weight of 378.81 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9Z,11E)-16-chloro-19-hydroxy-17-methoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is sourced from PubChem (CID 11494620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).