(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C25H29NO8 — CID 44564797

IUPAC(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H]1OC(C)(C)O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C25H29NO8/c1-6-7-13-16-18(33-23(3,4)32-16)17-14(2)19(27)24(34-17)21(29)25(31-5,26-22(24)30)20(28)15-11-9-8-10-12-15/h7-13,16,18,21,29H,6H2,1-5H3,(H,26,30)/b13-7-/t16-,18+,21-,24-,25-/m1/s1
InChIKeyGKHDLOFTWAFRJZ-RFJDXIPJSA-N
MW471.51 g/mol
LogP1.80
Rot. Bonds6

About (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 44564797) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID44564797
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H]1OC(C)(C)O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C25H29NO8/c1-6-7-13-16-18(33-23(3,4)32-16)17-14(2)19(27)24(34-17)21(29)25(31-5,26-22(24)30)20(28)15-11-9-8-10-12-15/h7-13,16,18,21,29H,6H2,1-5H3,(H,26,30)/b13-7-/t16-,18+,21-,24-,25-/m1/s1
InChIKeyGKHDLOFTWAFRJZ-RFJDXIPJSA-N
XLogP1.80
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 44564797) is (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@H]1OC(C)(C)O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is GKHDLOFTWAFRJZ-RFJDXIPJSA-N. The full InChI is InChI=1S/C25H29NO8/c1-6-7-13-16-18(33-23(3,4)32-16)17-14(2)19(27)24(34-17)21(29)25(31-5,26-22(24)30)20(28)15-11-9-8-10-12-15/h7-13,16,18,21,29H,6H2,1-5H3,(H,26,30)/b13-7-/t16-,18+,21-,24-,25-/m1/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 471.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 44564797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).