(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one

C16H31NO5 — CID 86701298

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
SMILESCC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OCC(C)C
InChIInChI=1S/C16H31NO5/c1-10(2)6-20-14-9-19-8-13(17)16(18)22-12(5)15(14)21-7-11(3)4/h10-15H,6-9,17H2,1-5H3/t12-,13-,14-,15-/m0/s1
InChIKeyHYNOBIAVXWKUAW-AJNGGQMLSA-N
MW317.43 g/mol
LogP1.36
Rot. Bonds6

About (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one

(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one (PubChem CID 86701298) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
PubChem CID86701298
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
SMILESCC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OCC(C)C
InChIInChI=1S/C16H31NO5/c1-10(2)6-20-14-9-19-8-13(17)16(18)22-12(5)15(14)21-7-11(3)4/h10-15H,6-9,17H2,1-5H3/t12-,13-,14-,15-/m0/s1
InChIKeyHYNOBIAVXWKUAW-AJNGGQMLSA-N
XLogP1.36
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one (CID 86701298) is (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one is CC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OCC(C)C.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one?
The InChIKey is HYNOBIAVXWKUAW-AJNGGQMLSA-N. The full InChI is InChI=1S/C16H31NO5/c1-10(2)6-20-14-9-19-8-13(17)16(18)22-12(5)15(14)21-7-11(3)4/h10-15H,6-9,17H2,1-5H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one has a molecular weight of 317.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one is sourced from PubChem (CID 86701298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).