[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

C34H52O5 — CID 123242179

IUPAC[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCC[C@H](O)CC=C(C)C=CC=C(C)C=C(C)C=CC(=O)O[C@H]1CCCC(=O)O[C@@H](C(C)C)CC=CC[C@@H]1C
InChIInChI=1S/C34H52O5/c1-8-13-30(35)22-20-26(4)14-11-15-27(5)24-28(6)21-23-34(37)39-32-18-12-19-33(36)38-31(25(2)3)17-10-9-16-29(32)7/h9-11,14-15,20-21,23-25,29-32,35H,8,12-13,16-19,22H2,1-7H3/t29-,30-,31+,32-/m0/s1
InChIKeyNWQABZCRCRKKMC-IHZBLBIESA-N
MW540.79 g/mol
LogP8.12
Rot. Bonds11

About [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 123242179) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID123242179
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCC[C@H](O)CC=C(C)C=CC=C(C)C=C(C)C=CC(=O)O[C@H]1CCCC(=O)O[C@@H](C(C)C)CC=CC[C@@H]1C
InChIInChI=1S/C34H52O5/c1-8-13-30(35)22-20-26(4)14-11-15-27(5)24-28(6)21-23-34(37)39-32-18-12-19-33(36)38-31(25(2)3)17-10-9-16-29(32)7/h9-11,14-15,20-21,23-25,29-32,35H,8,12-13,16-19,22H2,1-7H3/t29-,30-,31+,32-/m0/s1
InChIKeyNWQABZCRCRKKMC-IHZBLBIESA-N
XLogP8.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (CID 123242179) is [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is CCC[C@H](O)CC=C(C)C=CC=C(C)C=C(C)C=CC(=O)O[C@H]1CCCC(=O)O[C@@H](C(C)C)CC=CC[C@@H]1C.
What is the InChIKey of [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is NWQABZCRCRKKMC-IHZBLBIESA-N. The full InChI is InChI=1S/C34H52O5/c1-8-13-30(35)22-20-26(4)14-11-15-27(5)24-28(6)21-23-34(37)39-32-18-12-19-33(36)38-31(25(2)3)17-10-9-16-29(32)7/h9-11,14-15,20-21,23-25,29-32,35H,8,12-13,16-19,22H2,1-7H3/t29-,30-,31+,32-/m0/s1.
What are the key properties of [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 540.79 g/mol, XLogP of 8.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 123242179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).