(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

C20H24O8 — CID 44575028

IUPAC(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
SMILESCOc1cc(O)c2c(c1)/C=C/CC(=O)OCCOC(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-13-5-3-7-17(22)26-9-10-27-18(23)8-4-6-14-11-15(25-2)12-16(21)19(14)20(24)28-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyOSKKLULYFAZOGL-BPJJOFIESA-N
MW392.40 g/mol
LogP2.62
Rot. Bonds1

About (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

(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 (PubChem CID 44575028) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44575028
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)/C=C/CC(=O)OCCOC(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-13-5-3-7-17(22)26-9-10-27-18(23)8-4-6-14-11-15(25-2)12-16(21)19(14)20(24)28-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyOSKKLULYFAZOGL-BPJJOFIESA-N
XLogP2.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)/C=C/CC(=O)OCCOC(=O)CCC[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is OSKKLULYFAZOGL-BPJJOFIESA-N. The full InChI is InChI=1S/C20H24O8/c1-13-5-3-7-17(22)26-9-10-27-18(23)8-4-6-14-11-15(25-2)12-16(21)19(14)20(24)28-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.40 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44575028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).