benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

C23H23ClO5 — CID 143627522

IUPACbenzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESO=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.c1ccccc1
InChIInChI=1S/C17H17ClO5.C6H6/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21;1-2-4-6-5-3-1/h2,4-5,7,10,20-21H,1,3,6,8-9H2;1-6H/b4-2+,7-5+;
InChIKeyOHWCTFNOMAZHDJ-ZUEAPKHESA-N
MW414.88 g/mol
LogP5.00
Rot. Bonds

About benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (PubChem CID 143627522) has the molecular formula C23H23ClO5 and a molecular weight of 414.88 g/mol. Its IUPAC name is benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

Molecular Properties

Compound Namebenzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
PubChem CID143627522
Molecular FormulaC23H23ClO5
Molecular Weight414.88 g/mol
Exact Mass414.12
IUPAC Namebenzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESO=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.c1ccccc1
InChIInChI=1S/C17H17ClO5.C6H6/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21;1-2-4-6-5-3-1/h2,4-5,7,10,20-21H,1,3,6,8-9H2;1-6H/b4-2+,7-5+;
InChIKeyOHWCTFNOMAZHDJ-ZUEAPKHESA-N
XLogP5.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.88
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 152773488
(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
CID 11963551
(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
(6E,10E)-16,18-dihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
CID 143627391
(6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid
CID 172942898
(10E)-15-chloro-16,18-dihydroxy-6-methyl-4-phenyl-3,7-dioxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 131970706
2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
CID 58421909
(6E,10E)-18-hydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627405
(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 138492068
2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide
CID 160540571
(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 24824662
(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

Frequently Asked Questions

What is the IUPAC name of benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The IUPAC name of 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) is benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.
What is the SMILES notation for benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The canonical SMILES for benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is O=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.c1ccccc1.
What is the InChIKey of benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The InChIKey is OHWCTFNOMAZHDJ-ZUEAPKHESA-N. The full InChI is InChI=1S/C17H17ClO5.C6H6/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21;1-2-4-6-5-3-1/h2,4-5,7,10,20-21H,1,3,6,8-9H2;1-6H/b4-2+,7-5+;.
What are the key properties of benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione has a molecular weight of 414.88 g/mol, XLogP of 5.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is sourced from PubChem (CID 143627522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).