(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione

C18H21ClO6 — CID 22489282

IUPAC(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9-,14-,15-/m1/s1
InChIKeyZGZOBNGYHLFQFW-DFKRKDTASA-N
MW368.81 g/mol
LogP3.14
Rot. Bonds

About (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione

(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione (PubChem CID 22489282) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
PubChem CID22489282
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Name(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9-,14-,15-/m1/s1
InChIKeyZGZOBNGYHLFQFW-DFKRKDTASA-N
XLogP3.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The IUPAC name of (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione (CID 22489282) is (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione.
What is the SMILES notation for (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The canonical SMILES for (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione is C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The InChIKey is ZGZOBNGYHLFQFW-DFKRKDTASA-N. The full InChI is InChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9-,14-,15-/m1/s1.
What are the key properties of (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione has a molecular weight of 368.81 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione is sourced from PubChem (CID 22489282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).