(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

C18H21ClO7 — CID 163049722

IUPAC(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
SMILESC[C@H]1C[C@@H](O)C=C[C@H](O)CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyUGYZEXDMXHEULY-DCAQKATOSA-N
MW384.81 g/mol
LogP1.87
Rot. Bonds

About (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

(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 (PubChem CID 163049722) has the molecular formula C18H21ClO7 and a molecular weight of 384.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163049722
Molecular FormulaC18H21ClO7
Molecular Weight384.81 g/mol
Exact Mass384.10
IUPAC Name(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
SMILESC[C@H]1C[C@@H](O)C=C[C@H](O)CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyUGYZEXDMXHEULY-DCAQKATOSA-N
XLogP1.87
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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,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
(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
(4S,6S,7R)-15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 162982050
(4R,6S,7S)-15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 91508879
(4S,6Z,9S,10S)-14-chloro-9,10,15,17-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,8-dione
CID 59482093
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](O)C=C[C@H](O)CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (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?
The InChIKey is UGYZEXDMXHEULY-DCAQKATOSA-N. The full InChI is InChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.81 g/mol, XLogP of 1.87, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163049722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).