(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione

C12H18N2O7 — CID 15690390

IUPAC(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione
SMILESC=C1CCOC[C@](C)(O)[C@H](O)[C@]2(O)NC(=O)[C@@]1(O)NC2=O
InChIInChI=1S/C12H18N2O7/c1-6-3-4-21-5-10(2,18)7(15)12(20)9(17)13-11(6,19)8(16)14-12/h7,15,18-20H,1,3-5H2,2H3,(H,13,17)(H,14,16)/t7-,10-,11+,12+/m0/s1
InChIKeyFJPOGOHBQIFCAT-CWPPHPDTSA-N
MW302.28 g/mol
LogP-3.30
Rot. Bonds

About (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione

(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione (PubChem CID 15690390) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione.

Molecular Properties

Compound Name(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione
PubChem CID15690390
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione
SMILESC=C1CCOC[C@](C)(O)[C@H](O)[C@]2(O)NC(=O)[C@@]1(O)NC2=O
InChIInChI=1S/C12H18N2O7/c1-6-3-4-21-5-10(2,18)7(15)12(20)9(17)13-11(6,19)8(16)14-12/h7,15,18-20H,1,3-5H2,2H3,(H,13,17)(H,14,16)/t7-,10-,11+,12+/m0/s1
InChIKeyFJPOGOHBQIFCAT-CWPPHPDTSA-N
XLogP-3.30
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-3.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione?
The IUPAC name of (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione (CID 15690390) is (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione.
What is the SMILES notation for (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione?
The canonical SMILES for (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione is C=C1CCOC[C@](C)(O)[C@H](O)[C@]2(O)NC(=O)[C@@]1(O)NC2=O.
What is the InChIKey of (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione?
The InChIKey is FJPOGOHBQIFCAT-CWPPHPDTSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-6-3-4-21-5-10(2,18)7(15)12(20)9(17)13-11(6,19)8(16)14-12/h7,15,18-20H,1,3-5H2,2H3,(H,13,17)(H,14,16)/t7-,10-,11+,12+/m0/s1.
What are the key properties of (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione?
(1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione has a molecular weight of 302.28 g/mol, XLogP of -3.30, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,9R)-1,2,3,9-tetrahydroxy-3-methyl-8-methylidene-5-oxa-10,12-diazabicyclo[7.2.2]tridecane-11,13-dione is sourced from PubChem (CID 15690390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).