(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

C18H21ClO8 — CID 162853599

IUPAC(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
SMILESC[C@@H]1C[C@@H](O)/C=C\[C@@H](O)[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO8/c1-8-4-9(20)2-3-12(22)13(23)6-10(21)5-11-16(18(26)27-8)14(24)7-15(25)17(11)19/h2-3,7-9,12-13,20,22-25H,4-6H2,1H3/b3-2-/t8-,9+,12-,13+/m1/s1
InChIKeyKRODDZHZLZSLCJ-KYJUDZGRSA-N
MW400.81 g/mol
LogP0.84
Rot. Bonds

About (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

(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 (PubChem CID 162853599) has the molecular formula C18H21ClO8 and a molecular weight of 400.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162853599
Molecular FormulaC18H21ClO8
Molecular Weight400.81 g/mol
Exact Mass400.09
IUPAC Name(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
SMILESC[C@@H]1C[C@@H](O)/C=C\[C@@H](O)[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO8/c1-8-4-9(20)2-3-12(22)13(23)6-10(21)5-11-16(18(26)27-8)14(24)7-15(25)17(11)19/h2-3,7-9,12-13,20,22-25H,4-6H2,1H3/b3-2-/t8-,9+,12-,13+/m1/s1
InChIKeyKRODDZHZLZSLCJ-KYJUDZGRSA-N
XLogP0.84
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@@H](O)/C=C\[C@@H](O)[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (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?
The InChIKey is KRODDZHZLZSLCJ-KYJUDZGRSA-N. The full InChI is InChI=1S/C18H21ClO8/c1-8-4-9(20)2-3-12(22)13(23)6-10(21)5-11-16(18(26)27-8)14(24)7-15(25)17(11)19/h2-3,7-9,12-13,20,22-25H,4-6H2,1H3/b3-2-/t8-,9+,12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.81 g/mol, XLogP of 0.84, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162853599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).