(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione

C19H24O7 — CID 78225333

IUPAC(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione
SMILESCOC1=CC2=C(C(=O)C1)C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C/C=C/2
InChIInChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9,11,15,18,21,23H,3,5,7-8,10H2,1-2H3/b6-4+/t11-,15-,18+/m0/s1
InChIKeyANLCPQABGHSZDD-XZUJVHTDSA-N
MW364.39 g/mol
LogP1.14
Rot. Bonds1

About (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione

(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione (PubChem CID 78225333) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione.

Molecular Properties

Compound Name(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione
PubChem CID78225333
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione
SMILESCOC1=CC2=C(C(=O)C1)C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C/C=C/2
InChIInChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9,11,15,18,21,23H,3,5,7-8,10H2,1-2H3/b6-4+/t11-,15-,18+/m0/s1
InChIKeyANLCPQABGHSZDD-XZUJVHTDSA-N
XLogP1.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione?
The IUPAC name of (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione (CID 78225333) is (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione.
What is the SMILES notation for (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione?
The canonical SMILES for (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione is COC1=CC2=C(C(=O)C1)C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C/C=C/2.
What is the InChIKey of (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione?
The InChIKey is ANLCPQABGHSZDD-XZUJVHTDSA-N. The full InChI is InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9,11,15,18,21,23H,3,5,7-8,10H2,1-2H3/b6-4+/t11-,15-,18+/m0/s1.
What are the key properties of (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione?
(4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione has a molecular weight of 364.39 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,10S,12E)-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15-triene-2,8,18-trione is sourced from PubChem (CID 78225333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).