[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate

C25H28O5 — CID 18650097

IUPAC[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate
SMILESCCC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2CC(=O)C(=O)[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H28O5/c1-3-4-6-9-16(2)21(26)13-12-18-19-14-22(27)24(28)20(19)15-23(18)30-25(29)17-10-7-5-8-11-17/h5,7-8,10-13,16,18-21,23,26H,3,9,14-15H2,1-2H3/b13-12+/t16?,18-,19-,20+,21?,23-/m1/s1
InChIKeyHFRSSEONNJEBCC-IXAVJZNFSA-N
MW408.49 g/mol
LogP3.36
Rot. Bonds6

About [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate

[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate (PubChem CID 18650097) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate
PubChem CID18650097
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate
SMILESCCC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2CC(=O)C(=O)[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H28O5/c1-3-4-6-9-16(2)21(26)13-12-18-19-14-22(27)24(28)20(19)15-23(18)30-25(29)17-10-7-5-8-11-17/h5,7-8,10-13,16,18-21,23,26H,3,9,14-15H2,1-2H3/b13-12+/t16?,18-,19-,20+,21?,23-/m1/s1
InChIKeyHFRSSEONNJEBCC-IXAVJZNFSA-N
XLogP3.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate?
The IUPAC name of [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate (CID 18650097) is [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate?
The canonical SMILES for [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate is CCC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2CC(=O)C(=O)[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate?
The InChIKey is HFRSSEONNJEBCC-IXAVJZNFSA-N. The full InChI is InChI=1S/C25H28O5/c1-3-4-6-9-16(2)21(26)13-12-18-19-14-22(27)24(28)20(19)15-23(18)30-25(29)17-10-7-5-8-11-17/h5,7-8,10-13,16,18-21,23,26H,3,9,14-15H2,1-2H3/b13-12+/t16?,18-,19-,20+,21?,23-/m1/s1.
What are the key properties of [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate?
[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate has a molecular weight of 408.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate is sourced from PubChem (CID 18650097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).