7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

C22H30O6 — CID 15024622

IUPAC7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C22H30O6/c1-3-4-5-8-15(2)19(24)12-11-17-18(21(26)14-20(17)25)13-16(23)9-6-7-10-22(27)28/h15,17-20,24-25H,3,6-10,13-14H2,1-2H3,(H,27,28)/t15-,17+,18+,19+,20+/m0/s1
InChIKeyPIHBZGCAMDDQJI-CJSSEVFESA-N
MW390.48 g/mol
LogP1.96
Rot. Bonds9

About 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (PubChem CID 15024622) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
PubChem CID15024622
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C22H30O6/c1-3-4-5-8-15(2)19(24)12-11-17-18(21(26)14-20(17)25)13-16(23)9-6-7-10-22(27)28/h15,17-20,24-25H,3,6-10,13-14H2,1-2H3,(H,27,28)/t15-,17+,18+,19+,20+/m0/s1
InChIKeyPIHBZGCAMDDQJI-CJSSEVFESA-N
XLogP1.96
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (CID 15024622) is 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The InChIKey is PIHBZGCAMDDQJI-CJSSEVFESA-N. The full InChI is InChI=1S/C22H30O6/c1-3-4-5-8-15(2)19(24)12-11-17-18(21(26)14-20(17)25)13-16(23)9-6-7-10-22(27)28/h15,17-20,24-25H,3,6-10,13-14H2,1-2H3,(H,27,28)/t15-,17+,18+,19+,20+/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid has a molecular weight of 390.48 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 15024622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).