[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C23H37NO7 — CID 130440872

IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H37NO7/c1-19(25)8-10-27-12-14-29-16-17-30-15-13-28-11-9-24-23(26)31-18-22-20-6-4-2-3-5-7-21(20)22/h20-22H,4-18H2,1H3,(H,24,26)/t20-,21+,22?
InChIKeyGIQGAGBEIDKUMG-CBQGHPETSA-N
MW439.55 g/mol
LogP2.20
Rot. Bonds17

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 130440872) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID130440872
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H37NO7/c1-19(25)8-10-27-12-14-29-16-17-30-15-13-28-11-9-24-23(26)31-18-22-20-6-4-2-3-5-7-21(20)22/h20-22H,4-18H2,1H3,(H,24,26)/t20-,21+,22?
InChIKeyGIQGAGBEIDKUMG-CBQGHPETSA-N
XLogP2.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 130440872) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is GIQGAGBEIDKUMG-CBQGHPETSA-N. The full InChI is InChI=1S/C23H37NO7/c1-19(25)8-10-27-12-14-29-16-17-30-15-13-28-11-9-24-23(26)31-18-22-20-6-4-2-3-5-7-21(20)22/h20-22H,4-18H2,1H3,(H,24,26)/t20-,21+,22?.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 439.55 g/mol, XLogP of 2.20, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 130440872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).