(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one

C18H22ClNO4 — CID 131970414

IUPAC(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one
SMILES[H]/N=C1\C=C\CCC(C)CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C18H22ClNO4/c1-11-5-2-3-7-12(20)9-13-16(18(23)24-8-4-6-11)14(21)10-15(22)17(13)19/h3,7,10-11,20-22H,2,4-6,8-9H2,1H3/b7-3+,20-12+
InChIKeyXBHOYRCDVSIAIK-BKPRJIQTSA-N
MW351.83 g/mol
LogP4.24
Rot. Bonds

About (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one

(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one (PubChem CID 131970414) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one.

Molecular Properties

Compound Name(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one
PubChem CID131970414
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one
SMILES[H]/N=C1\C=C\CCC(C)CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C18H22ClNO4/c1-11-5-2-3-7-12(20)9-13-16(18(23)24-8-4-6-11)14(21)10-15(22)17(13)19/h3,7,10-11,20-22H,2,4-6,8-9H2,1H3/b7-3+,20-12+
InChIKeyXBHOYRCDVSIAIK-BKPRJIQTSA-N
XLogP4.24
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 138492073
(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367043
(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
CID 11963551
(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)-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,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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one?
The IUPAC name of (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one (CID 131970414) is (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one.
What is the SMILES notation for (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one?
The canonical SMILES for (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one is [H]/N=C1\C=C\CCC(C)CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one?
The InChIKey is XBHOYRCDVSIAIK-BKPRJIQTSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-11-5-2-3-7-12(20)9-13-16(18(23)24-8-4-6-11)14(21)10-15(22)17(13)19/h3,7,10-11,20-22H,2,4-6,8-9H2,1H3/b7-3+,20-12+.
What are the key properties of (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one?
(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one has a molecular weight of 351.83 g/mol, XLogP of 4.24, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one is sourced from PubChem (CID 131970414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).