1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C23H32N2O4 — CID 165387289

IUPAC1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCCO)C(C)(C)O2
InChIInChI=1S/C23H32N2O4/c1-23(2)22(28-15-8-6-4-5-7-14-26)21(25-13-9-10-20(25)27)18-16-17(24-3)11-12-19(18)29-23/h11-12,16,21-22,26H,4-10,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyPSTFZCUWGVJOJF-YADHBBJMSA-N
MW400.52 g/mol
LogP4.40
Rot. Bonds9

About 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 165387289) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID165387289
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCCO)C(C)(C)O2
InChIInChI=1S/C23H32N2O4/c1-23(2)22(28-15-8-6-4-5-7-14-26)21(25-13-9-10-20(25)27)18-16-17(24-3)11-12-19(18)29-23/h11-12,16,21-22,26H,4-10,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyPSTFZCUWGVJOJF-YADHBBJMSA-N
XLogP4.40
TPSA63.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 165387289) is 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCCO)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is PSTFZCUWGVJOJF-YADHBBJMSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2)22(28-15-8-6-4-5-7-14-26)21(25-13-9-10-20(25)27)18-16-17(24-3)11-12-19(18)29-23/h11-12,16,21-22,26H,4-10,13-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 400.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 165387289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).