(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one

C18H19ClO7 — CID 162974743

IUPAC(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h2-3,5,7-8,10,14-15,20-23H,4,6H2,1H3/t8-,10+,14+,15-/m1/s1
InChIKeyNZMLRMZZFPSQHJ-RMQCSFIASA-N
MW382.80 g/mol
LogP2.67
Rot. Bonds

About (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one

(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one (PubChem CID 162974743) has the molecular formula C18H19ClO7 and a molecular weight of 382.80 g/mol. Its IUPAC name is (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one.

Molecular Properties

Compound Name(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one
PubChem CID162974743
Molecular FormulaC18H19ClO7
Molecular Weight382.80 g/mol
Exact Mass382.08
IUPAC Name(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h2-3,5,7-8,10,14-15,20-23H,4,6H2,1H3/t8-,10+,14+,15-/m1/s1
InChIKeyNZMLRMZZFPSQHJ-RMQCSFIASA-N
XLogP2.67
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one with MolForge

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Related Compounds

(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 162917083
(4R,6R,8R,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 101254439
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
(4S,6R,9R)-15-chloro-6,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 163049722
(4R,7Z)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 102366589
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4R,6R,7Z,9R,10S)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 162853599
(4R,6S,7S)-7,15-dichloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 91195887
(4R,6R,7R,8Z,10E)-7,15-dichloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 45270822
(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 172984098

Frequently Asked Questions

What is the IUPAC name of (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one?
The IUPAC name of (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one (CID 162974743) is (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one.
What is the SMILES notation for (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one?
The canonical SMILES for (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one is C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one?
The InChIKey is NZMLRMZZFPSQHJ-RMQCSFIASA-N. The full InChI is InChI=1S/C18H19ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h2-3,5,7-8,10,14-15,20-23H,4,6H2,1H3/t8-,10+,14+,15-/m1/s1.
What are the key properties of (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one?
(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one has a molecular weight of 382.80 g/mol, XLogP of 2.67, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one is sourced from PubChem (CID 162974743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).