[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate

C28H44O11 — CID 162404549

IUPAC[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCCC(=O)OCC(C)(C)[C@]1(O)O2
InChIInChI=1S/C28H44O11/c1-5-6-7-8-9-11-24(32)38-26-19(15-25(33)35-4)14-20-16-21(17-29)37-23(31)13-10-12-22(30)36-18-27(2,3)28(26,34)39-20/h15,20-21,26,29,34H,5-14,16-18H2,1-4H3/b19-15+/t20-,21+,26-,28+/m0/s1
InChIKeyZXPNTBZIOGIRNR-CBRXCOKOSA-N
MW556.65 g/mol
LogP2.88
Rot. Bonds9

About [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate

[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate (PubChem CID 162404549) has the molecular formula C28H44O11 and a molecular weight of 556.65 g/mol. Its IUPAC name is [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate.

Molecular Properties

Compound Name[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate
PubChem CID162404549
Molecular FormulaC28H44O11
Molecular Weight556.65 g/mol
Exact Mass556.29
IUPAC Name[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCCC(=O)OCC(C)(C)[C@]1(O)O2
InChIInChI=1S/C28H44O11/c1-5-6-7-8-9-11-24(32)38-26-19(15-25(33)35-4)14-20-16-21(17-29)37-23(31)13-10-12-22(30)36-18-27(2,3)28(26,34)39-20/h15,20-21,26,29,34H,5-14,16-18H2,1-4H3/b19-15+/t20-,21+,26-,28+/m0/s1
InChIKeyZXPNTBZIOGIRNR-CBRXCOKOSA-N
XLogP2.88
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate?
The IUPAC name of [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate (CID 162404549) is [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate.
What is the SMILES notation for [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate?
The canonical SMILES for [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCCC(=O)OCC(C)(C)[C@]1(O)O2.
What is the InChIKey of [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate?
The InChIKey is ZXPNTBZIOGIRNR-CBRXCOKOSA-N. The full InChI is InChI=1S/C28H44O11/c1-5-6-7-8-9-11-24(32)38-26-19(15-25(33)35-4)14-20-16-21(17-29)37-23(31)13-10-12-22(30)36-18-27(2,3)28(26,34)39-20/h15,20-21,26,29,34H,5-14,16-18H2,1-4H3/b19-15+/t20-,21+,26-,28+/m0/s1.
What are the key properties of [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate?
[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate has a molecular weight of 556.65 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate is sourced from PubChem (CID 162404549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).