cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154479871) has the molecular formula C22H30N2O8S and a molecular weight of 482.56 g/mol. Its IUPAC name is cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	154479871
Molecular Formula	C22H30N2O8S
Molecular Weight	482.56 g/mol
Exact Mass	482.17
IUPAC Name	cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC3CCCCC3)=C(SC3CNC(=O)C3)[C@H](C)[C@H]12
InChI	InChI=1S/C22H30N2O8S/c1-11-17-16(12(2)25)20(27)24(17)18(19(11)33-14-8-15(26)23-9-14)21(28)30-10-31-22(29)32-13-6-4-3-5-7-13/h11-14,16-17,25H,3-10H2,1-2H3,(H,23,26)/t11-,12-,14?,16-,17-/m1/s1
InChIKey	HIPDADMKLNYEEP-JZRJOGLTSA-N
XLogP	1.66
TPSA	131.47 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154479871) is cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC3CCCCC3)=C(SC3CNC(=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HIPDADMKLNYEEP-JZRJOGLTSA-N. The full InChI is InChI=1S/C22H30N2O8S/c1-11-17-16(12(2)25)20(27)24(17)18(19(11)33-14-8-15(26)23-9-14)21(28)30-10-31-22(29)32-13-6-4-3-5-7-13/h11-14,16-17,25H,3-10H2,1-2H3,(H,23,26)/t11-,12-,14?,16-,17-/m1/s1.

What are the key properties of cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154479871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).