(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione

C20H24O6 — CID 91425834

IUPAC(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)C=CC(O)CCC(=O)CC=C(C)[C@H](C)OC2=O
InChIInChI=1S/C20H24O6/c1-12-4-6-15(21)8-9-16(22)7-5-14-10-17(25-3)11-18(23)19(14)20(24)26-13(12)2/h4-5,7,10-11,13,16,22-23H,6,8-9H2,1-3H3/t13-,16?/m0/s1
InChIKeyYIMATTZUWUZSLS-KNVGNIICSA-N
MW360.41 g/mol
LogP3.02
Rot. Bonds1

About (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione

(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione (PubChem CID 91425834) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
PubChem CID91425834
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)C=CC(O)CCC(=O)CC=C(C)[C@H](C)OC2=O
InChIInChI=1S/C20H24O6/c1-12-4-6-15(21)8-9-16(22)7-5-14-10-17(25-3)11-18(23)19(14)20(24)26-13(12)2/h4-5,7,10-11,13,16,22-23H,6,8-9H2,1-3H3/t13-,16?/m0/s1
InChIKeyYIMATTZUWUZSLS-KNVGNIICSA-N
XLogP3.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione with MolForge

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Related Compounds

(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 162623626
(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
CID 154584062
(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,6Z,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 163462212
(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
(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)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
(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
(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,15E)-21-hydroxy-19-methoxy-4-methyl-3,9,12-trioxabicyclo[15.4.0]henicosa-1(17),15,18,20-tetraene-2,8,13-trione
CID 44575028
(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-5,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46882829
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 (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione (CID 91425834) is (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione is COc1cc(O)c2c(c1)C=CC(O)CCC(=O)CC=C(C)[C@H](C)OC2=O.
What is the InChIKey of (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
The InChIKey is YIMATTZUWUZSLS-KNVGNIICSA-N. The full InChI is InChI=1S/C20H24O6/c1-12-4-6-15(21)8-9-16(22)7-5-14-10-17(25-3)11-18(23)19(14)20(24)26-13(12)2/h4-5,7,10-11,13,16,22-23H,6,8-9H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione?
(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione has a molecular weight of 360.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 91425834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).