[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate

C19H27NO6S — CID 89389464

IUPAC[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate
SMILESCOc1ccc(CN2C[C@@]3(CCC[C@](C)(COS(C)(=O)=O)C3)OC2=O)cc1
InChIInChI=1S/C19H27NO6S/c1-18(14-25-27(3,22)23)9-4-10-19(12-18)13-20(17(21)26-19)11-15-5-7-16(24-2)8-6-15/h5-8H,4,9-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXMPCJYXJTLHLBG-OALUTQOASA-N
MW397.49 g/mol
LogP2.94
Rot. Bonds6

About [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate

[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate (PubChem CID 89389464) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate
PubChem CID89389464
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate
SMILESCOc1ccc(CN2C[C@@]3(CCC[C@](C)(COS(C)(=O)=O)C3)OC2=O)cc1
InChIInChI=1S/C19H27NO6S/c1-18(14-25-27(3,22)23)9-4-10-19(12-18)13-20(17(21)26-19)11-15-5-7-16(24-2)8-6-15/h5-8H,4,9-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXMPCJYXJTLHLBG-OALUTQOASA-N
XLogP2.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.94
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 [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate?
The IUPAC name of [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate (CID 89389464) is [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate.
What is the SMILES notation for [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate?
The canonical SMILES for [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate is COc1ccc(CN2C[C@@]3(CCC[C@](C)(COS(C)(=O)=O)C3)OC2=O)cc1.
What is the InChIKey of [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate?
The InChIKey is XMPCJYXJTLHLBG-OALUTQOASA-N. The full InChI is InChI=1S/C19H27NO6S/c1-18(14-25-27(3,22)23)9-4-10-19(12-18)13-20(17(21)26-19)11-15-5-7-16(24-2)8-6-15/h5-8H,4,9-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate?
[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate has a molecular weight of 397.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate is sourced from PubChem (CID 89389464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).