methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate

C12H21NO8 — CID 134865068

IUPACmethyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@H]1NC(CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O
InChIInChI=1S/C12H21NO8/c1-20-11(19)9-12(2-5(3-14)13-9)10(18)8(17)7(16)6(4-15)21-12/h5-10,13-18H,2-4H2,1H3/t5?,6?,7-,8?,9-,10?,12+/m1/s1
InChIKeyQZXFWGCTSBYGRG-BYQCXMSUSA-N
MW307.30 g/mol
LogP-3.91
Rot. Bonds3

About methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate

methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate (PubChem CID 134865068) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
PubChem CID134865068
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Namemethyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@H]1NC(CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O
InChIInChI=1S/C12H21NO8/c1-20-11(19)9-12(2-5(3-14)13-9)10(18)8(17)7(16)6(4-15)21-12/h5-10,13-18H,2-4H2,1H3/t5?,6?,7-,8?,9-,10?,12+/m1/s1
InChIKeyQZXFWGCTSBYGRG-BYQCXMSUSA-N
XLogP-3.91
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate (CID 134865068) is methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate is COC(=O)[C@H]1NC(CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O.
What is the InChIKey of methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is QZXFWGCTSBYGRG-BYQCXMSUSA-N. The full InChI is InChI=1S/C12H21NO8/c1-20-11(19)9-12(2-5(3-14)13-9)10(18)8(17)7(16)6(4-15)21-12/h5-10,13-18H,2-4H2,1H3/t5?,6?,7-,8?,9-,10?,12+/m1/s1.
What are the key properties of methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 307.30 g/mol, XLogP of -3.91, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 134865068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).