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

C18H19ClO7 — CID 6478911

IUPAC(4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=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/h2-3,7-8,10,14-15,21-23H,4-6H2,1H3/b3-2+/t8-,10+,14+,15+/m0/s1
InChIKeyBDHDUOMSMIFYEX-BHSJHAFESA-N
MW382.80 g/mol
LogP1.89
Rot. Bonds

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

(4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 6478911) has the molecular formula C18H19ClO7 and a molecular weight of 382.80 g/mol. Its IUPAC name is (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID6478911
Molecular FormulaC18H19ClO7
Molecular Weight382.80 g/mol
Exact Mass382.08
IUPAC Name(4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=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/h2-3,7-8,10,14-15,21-23H,4-6H2,1H3/b3-2+/t8-,10+,14+,15+/m0/s1
InChIKeyBDHDUOMSMIFYEX-BHSJHAFESA-N
XLogP1.89
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The IUPAC name of (4S,6R,8R,10S,11E)-16-chloro-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 6478911) is (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The canonical SMILES for (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is C[C@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is BDHDUOMSMIFYEX-BHSJHAFESA-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/h2-3,7-8,10,14-15,21-23H,4-6H2,1H3/b3-2+/t8-,10+,14+,15+/m0/s1.
What are the key properties of (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione has a molecular weight of 382.80 g/mol, XLogP of 1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is sourced from PubChem (CID 6478911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).