2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid

C26H40O7 — CID 70489632

IUPAC2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid
SMILESCCCCC(C)C/C=C(/OC1CCCCO1)[C@@H]1C(=CC(=O)O)C(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H40O7/c1-3-4-9-18(2)12-13-21(32-24-10-5-7-14-30-24)26-19(16-23(28)29)20(27)17-22(26)33-25-11-6-8-15-31-25/h13,16,18,22,24-26H,3-12,14-15,17H2,1-2H3,(H,28,29)/b19-16?,21-13+/t18?,22-,24?,25?,26+/m1/s1
InChIKeySCFIVRAQJZUHCX-ZIXBRKPVSA-N
MW464.60 g/mol
LogP5.14
Rot. Bonds11

About 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid

2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid (PubChem CID 70489632) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid
PubChem CID70489632
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid
SMILESCCCCC(C)C/C=C(/OC1CCCCO1)[C@@H]1C(=CC(=O)O)C(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H40O7/c1-3-4-9-18(2)12-13-21(32-24-10-5-7-14-30-24)26-19(16-23(28)29)20(27)17-22(26)33-25-11-6-8-15-31-25/h13,16,18,22,24-26H,3-12,14-15,17H2,1-2H3,(H,28,29)/b19-16?,21-13+/t18?,22-,24?,25?,26+/m1/s1
InChIKeySCFIVRAQJZUHCX-ZIXBRKPVSA-N
XLogP5.14
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid?
The IUPAC name of 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid (CID 70489632) is 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid?
The canonical SMILES for 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid is CCCCC(C)C/C=C(/OC1CCCCO1)[C@@H]1C(=CC(=O)O)C(=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid?
The InChIKey is SCFIVRAQJZUHCX-ZIXBRKPVSA-N. The full InChI is InChI=1S/C26H40O7/c1-3-4-9-18(2)12-13-21(32-24-10-5-7-14-30-24)26-19(16-23(28)29)20(27)17-22(26)33-25-11-6-8-15-31-25/h13,16,18,22,24-26H,3-12,14-15,17H2,1-2H3,(H,28,29)/b19-16?,21-13+/t18?,22-,24?,25?,26+/m1/s1.
What are the key properties of 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid?
2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid has a molecular weight of 464.60 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid is sourced from PubChem (CID 70489632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).