[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C19H31NO8 — CID 90256241

IUPAC[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC=C(C)CO[C@H]1CCC[C@H](N(C(=O)O)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C19H31NO8/c1-11(2)10-26-14-9-7-8-13(16(22)27-12(3)15(14)21)20(17(23)24)18(25)28-19(4,5)6/h12-15,21H,1,7-10H2,2-6H3,(H,23,24)/t12-,13-,14-,15-/m0/s1
InChIKeyMLKGIGWAENIJLU-AJNGGQMLSA-N
MW401.46 g/mol
LogP2.71
Rot. Bonds4

About [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 90256241) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID90256241
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC=C(C)CO[C@H]1CCC[C@H](N(C(=O)O)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C19H31NO8/c1-11(2)10-26-14-9-7-8-13(16(22)27-12(3)15(14)21)20(17(23)24)18(25)28-19(4,5)6/h12-15,21H,1,7-10H2,2-6H3,(H,23,24)/t12-,13-,14-,15-/m0/s1
InChIKeyMLKGIGWAENIJLU-AJNGGQMLSA-N
XLogP2.71
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 90256241) is [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is C=C(C)CO[C@H]1CCC[C@H](N(C(=O)O)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is MLKGIGWAENIJLU-AJNGGQMLSA-N. The full InChI is InChI=1S/C19H31NO8/c1-11(2)10-26-14-9-7-8-13(16(22)27-12(3)15(14)21)20(17(23)24)18(25)28-19(4,5)6/h12-15,21H,1,7-10H2,2-6H3,(H,23,24)/t12-,13-,14-,15-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 401.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 90256241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).