1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H31NO8S — CID 67863583

IUPAC1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C21H31NO8S/c1-11(23)15-18(24)22-16(17(31-19(15)22)14-9-6-10-27-14)20(25)28-12(2)29-21(26)30-13-7-4-3-5-8-13/h11-17,19,23H,3-10H2,1-2H3/t11-,12?,14-,15+,16?,17?,19-/m1/s1
InChIKeyGHZGMZWJFCHPHV-RZFFUQILSA-N
MW457.55 g/mol
LogP2.19
Rot. Bonds6

About 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 67863583) has the molecular formula C21H31NO8S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID67863583
Molecular FormulaC21H31NO8S
Molecular Weight457.55 g/mol
Exact Mass457.18
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C21H31NO8S/c1-11(23)15-18(24)22-16(17(31-19(15)22)14-9-6-10-27-14)20(25)28-12(2)29-21(26)30-13-7-4-3-5-8-13/h11-17,19,23H,3-10H2,1-2H3/t11-,12?,14-,15+,16?,17?,19-/m1/s1
InChIKeyGHZGMZWJFCHPHV-RZFFUQILSA-N
XLogP2.19
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 67863583) is 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)C1C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GHZGMZWJFCHPHV-RZFFUQILSA-N. The full InChI is InChI=1S/C21H31NO8S/c1-11(23)15-18(24)22-16(17(31-19(15)22)14-9-6-10-27-14)20(25)28-12(2)29-21(26)30-13-7-4-3-5-8-13/h11-17,19,23H,3-10H2,1-2H3/t11-,12?,14-,15+,16?,17?,19-/m1/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 67863583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).