(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

C18H18Cl2O6 — CID 91195887

IUPAC(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
SMILESC[C@@H]1C[C@H](O)[C@@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H18Cl2O6/c1-9-6-13(22)12(19)5-3-2-4-10(21)7-11-16(18(25)26-9)14(23)8-15(24)17(11)20/h2-5,8-9,12-13,22-24H,6-7H2,1H3/t9-,12+,13+/m1/s1
InChIKeyMQEXBOUTQRMRFJ-ICCXJUOJSA-N
MW401.24 g/mol
LogP2.89
Rot. Bonds

About (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

(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 (PubChem CID 91195887) has the molecular formula C18H18Cl2O6 and a molecular weight of 401.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91195887
Molecular FormulaC18H18Cl2O6
Molecular Weight401.24 g/mol
Exact Mass400.05
IUPAC Name(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
SMILESC[C@@H]1C[C@H](O)[C@@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H18Cl2O6/c1-9-6-13(22)12(19)5-3-2-4-10(21)7-11-16(18(25)26-9)14(23)8-15(24)17(11)20/h2-5,8-9,12-13,22-24H,6-7H2,1H3/t9-,12+,13+/m1/s1
InChIKeyMQEXBOUTQRMRFJ-ICCXJUOJSA-N
XLogP2.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(3S,14E,17S)-10-chloro-7,9-dihydroxy-3-methyl-4,18-dioxatricyclo[15.1.1.06,11]nonadeca-6(11),7,9,14-tetraene-5,13-dione
CID 143627499
(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
(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
(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 172984098
(4R)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91278366
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](O)[C@@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (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?
The InChIKey is MQEXBOUTQRMRFJ-ICCXJUOJSA-N. The full InChI is InChI=1S/C18H18Cl2O6/c1-9-6-13(22)12(19)5-3-2-4-10(21)7-11-16(18(25)26-9)14(23)8-15(24)17(11)20/h2-5,8-9,12-13,22-24H,6-7H2,1H3/t9-,12+,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.24 g/mol, XLogP of 2.89, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91195887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).