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

C14H23NO9 — CID 70841835

IUPACmethyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@H]1N(C(C)=O)[C@@H](CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O
InChIInChI=1S/C14H23NO9/c1-6(18)15-7(4-16)3-14(11(15)13(22)23-2)12(21)10(20)9(19)8(5-17)24-14/h7-12,16-17,19-21H,3-5H2,1-2H3/t7-,8?,9-,10?,11-,12?,14+/m1/s1
InChIKeyCVHLCBDHNMEJFF-IGPWWGMZSA-N
MW349.34 g/mol
LogP-3.65
Rot. Bonds3

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

methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate (PubChem CID 70841835) has the molecular formula C14H23NO9 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
PubChem CID70841835
Molecular FormulaC14H23NO9
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Namemethyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@H]1N(C(C)=O)[C@@H](CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O
InChIInChI=1S/C14H23NO9/c1-6(18)15-7(4-16)3-14(11(15)13(22)23-2)12(21)10(20)9(19)8(5-17)24-14/h7-12,16-17,19-21H,3-5H2,1-2H3/t7-,8?,9-,10?,11-,12?,14+/m1/s1
InChIKeyCVHLCBDHNMEJFF-IGPWWGMZSA-N
XLogP-3.65
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-3.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate (CID 70841835) is methyl (1S,3R,5S,8S)-2-acetyl-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,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate is COC(=O)[C@H]1N(C(C)=O)[C@@H](CO)C[C@]12OC(CO)[C@@H](O)C(O)C2O.
What is the InChIKey of methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is CVHLCBDHNMEJFF-IGPWWGMZSA-N. The full InChI is InChI=1S/C14H23NO9/c1-6(18)15-7(4-16)3-14(11(15)13(22)23-2)12(21)10(20)9(19)8(5-17)24-14/h7-12,16-17,19-21H,3-5H2,1-2H3/t7-,8?,9-,10?,11-,12?,14+/m1/s1.
What are the key properties of methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate?
methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 349.34 g/mol, XLogP of -3.65, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 70841835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).