(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione

C24H23ClO6S — CID 45272567

IUPAC(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2C(Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H23ClO6S/c1-13-10-19-23(31-19)20(32-15-7-3-2-4-8-15)9-5-6-14(26)11-16-21(24(29)30-13)17(27)12-18(28)22(16)25/h2-5,7-9,12-13,19-20,23,27-28H,6,10-11H2,1H3/b9-5-/t13-,19-,20?,23+/m1/s1
InChIKeyPQGKRSQRVDSDRQ-IWHNNIFYSA-N
MW474.96 g/mol
LogP4.69
Rot. Bonds2

About (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione

(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione (PubChem CID 45272567) has the molecular formula C24H23ClO6S and a molecular weight of 474.96 g/mol. Its IUPAC name is (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione
PubChem CID45272567
Molecular FormulaC24H23ClO6S
Molecular Weight474.96 g/mol
Exact Mass474.09
IUPAC Name(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2C(Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H23ClO6S/c1-13-10-19-23(31-19)20(32-15-7-3-2-4-8-15)9-5-6-14(26)11-16-21(24(29)30-13)17(27)12-18(28)22(16)25/h2-5,7-9,12-13,19-20,23,27-28H,6,10-11H2,1H3/b9-5-/t13-,19-,20?,23+/m1/s1
InChIKeyPQGKRSQRVDSDRQ-IWHNNIFYSA-N
XLogP4.69
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione?
The IUPAC name of (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione (CID 45272567) is (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione?
The canonical SMILES for (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione is C[C@@H]1C[C@H]2O[C@@H]2C(Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione?
The InChIKey is PQGKRSQRVDSDRQ-IWHNNIFYSA-N. The full InChI is InChI=1S/C24H23ClO6S/c1-13-10-19-23(31-19)20(32-15-7-3-2-4-8-15)9-5-6-14(26)11-16-21(24(29)30-13)17(27)12-18(28)22(16)25/h2-5,7-9,12-13,19-20,23,27-28H,6,10-11H2,1H3/b9-5-/t13-,19-,20?,23+/m1/s1.
What are the key properties of (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione?
(4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione has a molecular weight of 474.96 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8S,10Z)-16-chloro-17,19-dihydroxy-4-methyl-9-phenylsulfanyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),10,16,18-tetraene-2,13-dione is sourced from PubChem (CID 45272567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).