[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate

C22H34O7 — CID 118036050

IUPAC[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
SMILESCC(C)CCC(=O)[C@@]1(OC(=O)O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C
InChIInChI=1S/C22H34O7/c1-12(2)7-9-15-19(25)18(16(23)11-14(5)6)20(26)22(15,29-21(27)28)17(24)10-8-13(3)4/h12-15,26H,7-11H2,1-6H3,(H,27,28)/t15-,22+/m0/s1
InChIKeyUJLQXJGJWPOKSR-OYHNWAKOSA-N
MW410.51 g/mol
LogP4.49
Rot. Bonds11

About [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate

[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate (PubChem CID 118036050) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
PubChem CID118036050
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
SMILESCC(C)CCC(=O)[C@@]1(OC(=O)O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C
InChIInChI=1S/C22H34O7/c1-12(2)7-9-15-19(25)18(16(23)11-14(5)6)20(26)22(15,29-21(27)28)17(24)10-8-13(3)4/h12-15,26H,7-11H2,1-6H3,(H,27,28)/t15-,22+/m0/s1
InChIKeyUJLQXJGJWPOKSR-OYHNWAKOSA-N
XLogP4.49
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate?
The IUPAC name of [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate (CID 118036050) is [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate.
What is the SMILES notation for [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate?
The canonical SMILES for [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate is CC(C)CCC(=O)[C@@]1(OC(=O)O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.
What is the InChIKey of [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate?
The InChIKey is UJLQXJGJWPOKSR-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H34O7/c1-12(2)7-9-15-19(25)18(16(23)11-14(5)6)20(26)22(15,29-21(27)28)17(24)10-8-13(3)4/h12-15,26H,7-11H2,1-6H3,(H,27,28)/t15-,22+/m0/s1.
What are the key properties of [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate?
[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate has a molecular weight of 410.51 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate is sourced from PubChem (CID 118036050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).