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

C22H30N2O4 — CID 165387350

IUPAC1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCO)C(C)(C)O2
InChIInChI=1S/C22H30N2O4/c1-22(2)21(27-14-7-5-4-6-13-25)20(24-12-8-9-19(24)26)17-15-16(23-3)10-11-18(17)28-22/h10-11,15,20-21,25H,4-9,12-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyNPFQPAYUTIBQSC-RTWAWAEBSA-N
MW386.49 g/mol
LogP4.01
Rot. Bonds8

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

1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 165387350) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID165387350
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCO)C(C)(C)O2
InChIInChI=1S/C22H30N2O4/c1-22(2)21(27-14-7-5-4-6-13-25)20(24-12-8-9-19(24)26)17-15-16(23-3)10-11-18(17)28-22/h10-11,15,20-21,25H,4-9,12-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyNPFQPAYUTIBQSC-RTWAWAEBSA-N
XLogP4.01
TPSA63.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.01
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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Related Compounds

1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 165387289
[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 140762138
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate
CID 167621320
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 167622397
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795
carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)
CID 167658170
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
CID 167667094
sodium;carbanylium;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate;bis([(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate);bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate);[(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate
CID 167691913
[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
CID 154477774
[(3R,4S)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
CID 18605737
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
N-[[(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-6-yl]methyl]acetamide
CID 67876043

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 165387350) is 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OCCCCCCO)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is NPFQPAYUTIBQSC-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2)21(27-14-7-5-4-6-13-25)20(24-12-8-9-19(24)26)17-15-16(23-3)10-11-18(17)28-22/h10-11,15,20-21,25H,4-9,12-14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 386.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 165387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).