(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione

C22H23NO8 — CID 162925306

IUPAC(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione
SMILESCC[C@H]1C=CC(=O)[C@@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C
InChIInChI=1S/C22H23NO8/c1-4-14-10-11-15(24)22(30-14)12(2)16(25)20(31-22)18(27)21(29-3,23-19(20)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22+/m1/s1
InChIKeyCNNROGBXIMCNSZ-QQDHUMKUSA-N
MW429.43 g/mol
LogP0.31
Rot. Bonds4

About (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione

(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione (PubChem CID 162925306) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione.

Molecular Properties

Compound Name(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione
PubChem CID162925306
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione
SMILESCC[C@H]1C=CC(=O)[C@@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C
InChIInChI=1S/C22H23NO8/c1-4-14-10-11-15(24)22(30-14)12(2)16(25)20(31-22)18(27)21(29-3,23-19(20)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22+/m1/s1
InChIKeyCNNROGBXIMCNSZ-QQDHUMKUSA-N
XLogP0.31
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione?
The IUPAC name of (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione (CID 162925306) is (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione.
What is the SMILES notation for (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione?
The canonical SMILES for (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione is CC[C@H]1C=CC(=O)[C@@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C.
What is the InChIKey of (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione?
The InChIKey is CNNROGBXIMCNSZ-QQDHUMKUSA-N. The full InChI is InChI=1S/C22H23NO8/c1-4-14-10-11-15(24)22(30-14)12(2)16(25)20(31-22)18(27)21(29-3,23-19(20)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione?
(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione has a molecular weight of 429.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione is sourced from PubChem (CID 162925306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).