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

C18H21ClO5 — CID 24824498

IUPAC(4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
SMILESC[C@@H]1C/C=C/CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1
InChIKeyMAIXLHSZNVDUIV-JOAKQRRISA-N
MW352.81 g/mol
LogP3.93
Rot. Bonds

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

(4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione (PubChem CID 24824498) has the molecular formula C18H21ClO5 and a molecular weight of 352.81 g/mol. Its IUPAC name is (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione.

Molecular Properties

Compound Name(4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
PubChem CID24824498
Molecular FormulaC18H21ClO5
Molecular Weight352.81 g/mol
Exact Mass352.11
IUPAC Name(4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
SMILESC[C@@H]1C/C=C/CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1
InChIKeyMAIXLHSZNVDUIV-JOAKQRRISA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The IUPAC name of (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione (CID 24824498) is (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione.
What is the SMILES notation for (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The canonical SMILES for (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione is C[C@@H]1C/C=C/CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The InChIKey is MAIXLHSZNVDUIV-JOAKQRRISA-N. The full InChI is InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1.
What are the key properties of (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
(4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione has a molecular weight of 352.81 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione is sourced from PubChem (CID 24824498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).