[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate

C18H33NO6S — CID 58773645

IUPAC[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate
SMILESCCC(C)C(OS(C)(=O)=O)C(C)CC(C)C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C18H33NO6S/c1-8-12(4)16(25-26(7,22)23)13(5)9-14(6)17(20)19-15(11(2)3)10-24-18(19)21/h11-16H,8-10H2,1-7H3/t12?,13?,14?,15-,16?/m0/s1
InChIKeyPZVJOZBORBDVKZ-DQGBIZLVSA-N
MW391.53 g/mol
LogP3.04
Rot. Bonds9

About [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate

[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate (PubChem CID 58773645) has the molecular formula C18H33NO6S and a molecular weight of 391.53 g/mol. Its IUPAC name is [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate
PubChem CID58773645
Molecular FormulaC18H33NO6S
Molecular Weight391.53 g/mol
Exact Mass391.20
IUPAC Name[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate
SMILESCCC(C)C(OS(C)(=O)=O)C(C)CC(C)C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C18H33NO6S/c1-8-12(4)16(25-26(7,22)23)13(5)9-14(6)17(20)19-15(11(2)3)10-24-18(19)21/h11-16H,8-10H2,1-7H3/t12?,13?,14?,15-,16?/m0/s1
InChIKeyPZVJOZBORBDVKZ-DQGBIZLVSA-N
XLogP3.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate?
The IUPAC name of [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate (CID 58773645) is [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate.
What is the SMILES notation for [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate?
The canonical SMILES for [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate is CCC(C)C(OS(C)(=O)=O)C(C)CC(C)C(=O)N1C(=O)OC[C@H]1C(C)C.
What is the InChIKey of [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate?
The InChIKey is PZVJOZBORBDVKZ-DQGBIZLVSA-N. The full InChI is InChI=1S/C18H33NO6S/c1-8-12(4)16(25-26(7,22)23)13(5)9-14(6)17(20)19-15(11(2)3)10-24-18(19)21/h11-16H,8-10H2,1-7H3/t12?,13?,14?,15-,16?/m0/s1.
What are the key properties of [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate?
[3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate has a molecular weight of 391.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,7-trimethyl-8-oxo-8-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]octan-4-yl] methanesulfonate is sourced from PubChem (CID 58773645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).