(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

C21H25ClO4 — CID 131982488

IUPAC(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C(C)C)C/C=C/CC/C=C/C(=O)C2
InChIInChI=1S/C21H25ClO4/c1-13(2)18-10-8-6-4-5-7-9-15(23)12-16-19(21(25)26-18)14(3)11-17(24)20(16)22/h6-9,11,13,18,24H,4-5,10,12H2,1-3H3/b8-6+,9-7+/t18-/m0/s1
InChIKeyPLSSQXCYYLTMKP-KFTALVSSSA-N
MW376.88 g/mol
LogP4.94
Rot. Bonds1

About (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (PubChem CID 131982488) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

Molecular Properties

Compound Name(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
PubChem CID131982488
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C(C)C)C/C=C/CC/C=C/C(=O)C2
InChIInChI=1S/C21H25ClO4/c1-13(2)18-10-8-6-4-5-7-9-15(23)12-16-19(21(25)26-18)14(3)11-17(24)20(16)22/h6-9,11,13,18,24H,4-5,10,12H2,1-3H3/b8-6+,9-7+/t18-/m0/s1
InChIKeyPLSSQXCYYLTMKP-KFTALVSSSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione with MolForge

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Related Compounds

(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
(4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91098934
(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 59578213
(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 152773488
benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627522
(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
(4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 59578257
(6E,10E)-15-chloro-16,18-dihydroxy-12-imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 138492066
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(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
15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
CID 78088468
[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite
CID 143627419

Frequently Asked Questions

What is the IUPAC name of (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The IUPAC name of (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (CID 131982488) is (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.
What is the SMILES notation for (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The canonical SMILES for (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is Cc1cc(O)c(Cl)c2c1C(=O)O[C@H](C(C)C)C/C=C/CC/C=C/C(=O)C2.
What is the InChIKey of (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The InChIKey is PLSSQXCYYLTMKP-KFTALVSSSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-13(2)18-10-8-6-4-5-7-9-15(23)12-16-19(21(25)26-18)14(3)11-17(24)20(16)22/h6-9,11,13,18,24H,4-5,10,12H2,1-3H3/b8-6+,9-7+/t18-/m0/s1.
What are the key properties of (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione has a molecular weight of 376.88 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is sourced from PubChem (CID 131982488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).