(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde

C27H28FNO3 — CID 88985146

IUPAC(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde
SMILESC=C1CC(=O)C[C@H]2C[C@@H](C=O)[C@@H]([C@@H](C)O)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C27H28FNO3/c1-16-10-24(32)13-20-11-21(15-30)27(17(2)31)25(26(16)20)9-8-23-7-6-19(14-29-23)18-4-3-5-22(28)12-18/h3-9,12,14-15,17,20-21,25-27,31H,1,10-11,13H2,2H3/b9-8+/t17-,20-,21+,25+,26?,27-/m1/s1
InChIKeyWNLIXJFYXIPAIA-WNAICYPDSA-N
MW433.52 g/mol
LogP4.88
Rot. Bonds5

About (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde

(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde (PubChem CID 88985146) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde
PubChem CID88985146
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde
SMILESC=C1CC(=O)C[C@H]2C[C@@H](C=O)[C@@H]([C@@H](C)O)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C27H28FNO3/c1-16-10-24(32)13-20-11-21(15-30)27(17(2)31)25(26(16)20)9-8-23-7-6-19(14-29-23)18-4-3-5-22(28)12-18/h3-9,12,14-15,17,20-21,25-27,31H,1,10-11,13H2,2H3/b9-8+/t17-,20-,21+,25+,26?,27-/m1/s1
InChIKeyWNLIXJFYXIPAIA-WNAICYPDSA-N
XLogP4.88
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde?
The IUPAC name of (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde (CID 88985146) is (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde.
What is the SMILES notation for (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde?
The canonical SMILES for (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde is C=C1CC(=O)C[C@H]2C[C@@H](C=O)[C@@H]([C@@H](C)O)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12.
What is the InChIKey of (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde?
The InChIKey is WNLIXJFYXIPAIA-WNAICYPDSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-16-10-24(32)13-20-11-21(15-30)27(17(2)31)25(26(16)20)9-8-23-7-6-19(14-29-23)18-4-3-5-22(28)12-18/h3-9,12,14-15,17,20-21,25-27,31H,1,10-11,13H2,2H3/b9-8+/t17-,20-,21+,25+,26?,27-/m1/s1.
What are the key properties of (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde?
(2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde has a molecular weight of 433.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,8aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-[(1R)-1-hydroxyethyl]-5-methylidene-7-oxo-2,3,4,4a,8,8a-hexahydro-1H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 88985146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).