methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate

C24H32O4 — CID 42619571

IUPACmethyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate
SMILESCCC#C/C=C1/C(=O)C2C([C@@H]3C=C[C@H]2C3)C1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C24H32O4/c1-3-4-8-11-19-23(26)21-17-13-14-18(16-17)22(21)24(19,27)15-10-7-5-6-9-12-20(25)28-2/h11,13-14,17-18,21-22,27H,3,5-7,9-10,12,15-16H2,1-2H3/b19-11-/t17-,18+,21?,22?,24?/m0/s1
InChIKeyRUFFTFYPQVRYKC-NQUAFQNGSA-N
MW384.52 g/mol
LogP3.98
Rot. Bonds8

About methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate

methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate (PubChem CID 42619571) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate
PubChem CID42619571
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Namemethyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate
SMILESCCC#C/C=C1/C(=O)C2C([C@@H]3C=C[C@H]2C3)C1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C24H32O4/c1-3-4-8-11-19-23(26)21-17-13-14-18(16-17)22(21)24(19,27)15-10-7-5-6-9-12-20(25)28-2/h11,13-14,17-18,21-22,27H,3,5-7,9-10,12,15-16H2,1-2H3/b19-11-/t17-,18+,21?,22?,24?/m0/s1
InChIKeyRUFFTFYPQVRYKC-NQUAFQNGSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate?
The IUPAC name of methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate (CID 42619571) is methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate.
What is the SMILES notation for methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate?
The canonical SMILES for methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate is CCC#C/C=C1/C(=O)C2C([C@@H]3C=C[C@H]2C3)C1(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate?
The InChIKey is RUFFTFYPQVRYKC-NQUAFQNGSA-N. The full InChI is InChI=1S/C24H32O4/c1-3-4-8-11-19-23(26)21-17-13-14-18(16-17)22(21)24(19,27)15-10-7-5-6-9-12-20(25)28-2/h11,13-14,17-18,21-22,27H,3,5-7,9-10,12,15-16H2,1-2H3/b19-11-/t17-,18+,21?,22?,24?/m0/s1.
What are the key properties of methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate?
methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate has a molecular weight of 384.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,4E,7R)-3-hydroxy-5-oxo-4-pent-2-ynylidene-3-tricyclo[5.2.1.02,6]dec-8-enyl]octanoate is sourced from PubChem (CID 42619571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).