(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

C19H28NO7+ — CID 7566706

IUPAC(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
SMILESC[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CC[NH+](C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
InChIInChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/p+1/b13-5-/t11-,12+,14+,18+,19+/m0/s1
InChIKeyCZQLULNMKQAIQL-DCEQPIPLSA-O
MW382.43 g/mol
LogP-1.20
Rot. Bonds

About (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione (PubChem CID 7566706) has the molecular formula C19H28NO7+ and a molecular weight of 382.43 g/mol. Its IUPAC name is (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione.

Molecular Properties

Compound Name(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
PubChem CID7566706
Molecular FormulaC19H28NO7+
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
SMILESC[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CC[NH+](C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
InChIInChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/p+1/b13-5-/t11-,12+,14+,18+,19+/m0/s1
InChIKeyCZQLULNMKQAIQL-DCEQPIPLSA-O
XLogP-1.20
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione?
The IUPAC name of (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione (CID 7566706) is (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione.
What is the SMILES notation for (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione?
The canonical SMILES for (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione is C[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CC[NH+](C)C/C=C(/COC(=O)[C@]1(C)O)C2=O.
What is the InChIKey of (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione?
The InChIKey is CZQLULNMKQAIQL-DCEQPIPLSA-O. The full InChI is InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/p+1/b13-5-/t11-,12+,14+,18+,19+/m0/s1.
What are the key properties of (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione?
(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione has a molecular weight of 382.43 g/mol, XLogP of -1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione is sourced from PubChem (CID 7566706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).