(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C17H19NO4 — CID 121367043

IUPAC(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILES[H]/N=C1\C=C\CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C17H19NO4/c18-13-7-5-3-1-2-4-6-8-22-17(21)16-12(9-13)10-14(19)11-15(16)20/h2,4-5,7,10-11,18-20H,1,3,6,8-9H2/b4-2+,7-5+,18-13+
InChIKeyZRHRFURIRVSGJR-QDBIDMBMSA-N
MW301.34 g/mol
LogP3.11
Rot. Bonds

About (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 121367043) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID121367043
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILES[H]/N=C1\C=C\CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C17H19NO4/c18-13-7-5-3-1-2-4-6-8-22-17(21)16-12(9-13)10-14(19)11-15(16)20/h2,4-5,7,10-11,18-20H,1,3,6,8-9H2/b4-2+,7-5+,18-13+
InChIKeyZRHRFURIRVSGJR-QDBIDMBMSA-N
XLogP3.11
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627393
(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)-18-hydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627405
(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 172982706
(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
(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421871
(6E,10E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158746917
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367041
(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,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 163864150

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 121367043) is (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is [H]/N=C1\C=C\CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1.
What is the InChIKey of (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is ZRHRFURIRVSGJR-QDBIDMBMSA-N. The full InChI is InChI=1S/C17H19NO4/c18-13-7-5-3-1-2-4-6-8-22-17(21)16-12(9-13)10-14(19)11-15(16)20/h2,4-5,7,10-11,18-20H,1,3,6,8-9H2/b4-2+,7-5+,18-13+.
What are the key properties of (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 301.34 g/mol, XLogP of 3.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 121367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).