(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione

C18H21ClO6 — CID 45270834

IUPAC(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione
SMILESC[C@@H]1C[C@@H](O)CC/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO6/c1-10-7-11(20)5-3-2-4-6-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2,4,9-11,20,22-23H,3,5-8H2,1H3/b4-2+/t10-,11+/m1/s1
InChIKeyPAYXAYNFEVIEBJ-BOCAPUTCSA-N
MW368.81 g/mol
LogP2.90
Rot. Bonds

About (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione

(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione (PubChem CID 45270834) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione.

Molecular Properties

Compound Name(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione
PubChem CID45270834
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Name(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione
SMILESC[C@@H]1C[C@@H](O)CC/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO6/c1-10-7-11(20)5-3-2-4-6-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2,4,9-11,20,22-23H,3,5-8H2,1H3/b4-2+/t10-,11+/m1/s1
InChIKeyPAYXAYNFEVIEBJ-BOCAPUTCSA-N
XLogP2.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione?
The IUPAC name of (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione (CID 45270834) is (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione.
What is the SMILES notation for (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione?
The canonical SMILES for (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione is C[C@@H]1C[C@@H](O)CC/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione?
The InChIKey is PAYXAYNFEVIEBJ-BOCAPUTCSA-N. The full InChI is InChI=1S/C18H21ClO6/c1-10-7-11(20)5-3-2-4-6-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2,4,9-11,20,22-23H,3,5-8H2,1H3/b4-2+/t10-,11+/m1/s1.
What are the key properties of (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione?
(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione has a molecular weight of 368.81 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione is sourced from PubChem (CID 45270834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).