[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate

C18H25NO9S — CID 2817372

IUPAC[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(=O)C2N(C(C)=O)[C@H]1SC2(C)C
InChIInChI=1S/C18H25NO9S/c1-8(20)19-15-17(24)28-14(16(19)29-18(15,5)6)13(27-11(4)23)12(26-10(3)22)7-25-9(2)21/h12-16H,7H2,1-6H3/t12-,13-,14?,15?,16+/m1/s1
InChIKeyCCQRJFNCVQYODD-KBJXHQRYSA-N
MW431.46 g/mol
LogP0.41
Rot. Bonds6

About [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 2817372) has the molecular formula C18H25NO9S and a molecular weight of 431.46 g/mol. Its IUPAC name is [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID2817372
Molecular FormulaC18H25NO9S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(=O)C2N(C(C)=O)[C@H]1SC2(C)C
InChIInChI=1S/C18H25NO9S/c1-8(20)19-15-17(24)28-14(16(19)29-18(15,5)6)13(27-11(4)23)12(26-10(3)22)7-25-9(2)21/h12-16H,7H2,1-6H3/t12-,13-,14?,15?,16+/m1/s1
InChIKeyCCQRJFNCVQYODD-KBJXHQRYSA-N
XLogP0.41
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate (CID 2817372) is [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(=O)C2N(C(C)=O)[C@H]1SC2(C)C.
What is the InChIKey of [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is CCQRJFNCVQYODD-KBJXHQRYSA-N. The full InChI is InChI=1S/C18H25NO9S/c1-8(20)19-15-17(24)28-14(16(19)29-18(15,5)6)13(27-11(4)23)12(26-10(3)22)7-25-9(2)21/h12-16H,7H2,1-6H3/t12-,13-,14?,15?,16+/m1/s1.
What are the key properties of [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 431.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 2817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).