[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate

C31H44O7 — CID 126704605

IUPAC[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate
SMILESCC(/C=C/c1cccc(C(=O)O[C@@H]2CC/C=C/C[C@H](C(C)C)OC(=O)CCC2)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C31H44O7/c1-21(2)29-14-7-5-6-12-26(13-9-15-30(35)38-29)37-31(36)25-11-8-10-24(20-25)17-16-22(3)18-27(33)28(34)19-23(4)32/h5,7-8,10-11,16-18,20-21,23,26-29,32-34H,6,9,12-15,19H2,1-4H3/b7-5+,17-16+,22-18+/t23-,26+,27-,28-,29+/m0/s1
InChIKeyRXTJEPTZOQOOQE-XHSSNXSLSA-N
MW528.69 g/mol
LogP5.14
Rot. Bonds9

About [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate

[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate (PubChem CID 126704605) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate.

Molecular Properties

Compound Name[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate
PubChem CID126704605
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate
SMILESCC(/C=C/c1cccc(C(=O)O[C@@H]2CC/C=C/C[C@H](C(C)C)OC(=O)CCC2)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C31H44O7/c1-21(2)29-14-7-5-6-12-26(13-9-15-30(35)38-29)37-31(36)25-11-8-10-24(20-25)17-16-22(3)18-27(33)28(34)19-23(4)32/h5,7-8,10-11,16-18,20-21,23,26-29,32-34H,6,9,12-15,19H2,1-4H3/b7-5+,17-16+,22-18+/t23-,26+,27-,28-,29+/m0/s1
InChIKeyRXTJEPTZOQOOQE-XHSSNXSLSA-N
XLogP5.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate?
The IUPAC name of [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate (CID 126704605) is [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate.
What is the SMILES notation for [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate?
The canonical SMILES for [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate is CC(/C=C/c1cccc(C(=O)O[C@@H]2CC/C=C/C[C@H](C(C)C)OC(=O)CCC2)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O.
What is the InChIKey of [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate?
The InChIKey is RXTJEPTZOQOOQE-XHSSNXSLSA-N. The full InChI is InChI=1S/C31H44O7/c1-21(2)29-14-7-5-6-12-26(13-9-15-30(35)38-29)37-31(36)25-11-8-10-24(20-25)17-16-22(3)18-27(33)28(34)19-23(4)32/h5,7-8,10-11,16-18,20-21,23,26-29,32-34H,6,9,12-15,19H2,1-4H3/b7-5+,17-16+,22-18+/t23-,26+,27-,28-,29+/m0/s1.
What are the key properties of [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate?
[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate has a molecular weight of 528.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate is sourced from PubChem (CID 126704605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).