(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

C18H22O5 — CID 58750245

IUPAC(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCOc1cc(O)c2c(c1)/C=C/CC[C@H](O)C/C=C/CCOC2=O
InChIInChI=1S/C18H22O5/c1-22-15-11-13-7-4-5-9-14(19)8-3-2-6-10-23-18(21)17(13)16(20)12-15/h2-4,7,11-12,14,19-20H,5-6,8-10H2,1H3/b3-2+,7-4+/t14-/m1/s1
InChIKeyZJGXKJUBECIFBR-WARHEGFQSA-N
MW318.37 g/mol
LogP3.06
Rot. Bonds1

About (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 58750245) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID58750245
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCOc1cc(O)c2c(c1)/C=C/CC[C@H](O)C/C=C/CCOC2=O
InChIInChI=1S/C18H22O5/c1-22-15-11-13-7-4-5-9-14(19)8-3-2-6-10-23-18(21)17(13)16(20)12-15/h2-4,7,11-12,14,19-20H,5-6,8-10H2,1H3/b3-2+,7-4+/t14-/m1/s1
InChIKeyZJGXKJUBECIFBR-WARHEGFQSA-N
XLogP3.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,8S,12Z)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 20842527
(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750053
(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione
CID 91076087
(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162902431
(4S,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
(4S,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 163036879
(9Z)-16-hydroxy-18-methoxy-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione;dihydrate
CID 158666647
(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
CID 59467249
(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione
CID 59466633
(4Z,7R,8R,10E)-5-fluoro-7,8,16-trihydroxy-14-methoxy-3-oxabicyclo[10.4.0]hexadeca-1(12),4,10,13,15-pentaene-2,6-dione
CID 46882178
sulfane;(6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 134694197

Frequently Asked Questions

What is the IUPAC name of (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 58750245) is (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is COc1cc(O)c2c(c1)/C=C/CC[C@H](O)C/C=C/CCOC2=O.
What is the InChIKey of (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is ZJGXKJUBECIFBR-WARHEGFQSA-N. The full InChI is InChI=1S/C18H22O5/c1-22-15-11-13-7-4-5-9-14(19)8-3-2-6-10-23-18(21)17(13)16(20)12-15/h2-4,7,11-12,14,19-20H,5-6,8-10H2,1H3/b3-2+,7-4+/t14-/m1/s1.
What are the key properties of (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 58750245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).