(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C30H43NO7Si — CID 15975946

IUPAC(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(O)c1ccccc1)[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H43NO7Si/c1-9-10-16-22-24(36-22)23-20(8)25(32)29(37-23)27(38-39(17(2)3,18(4)5)19(6)7)30(35,31-28(29)34)26(33)21-14-12-11-13-15-21/h10-19,22,24,26-27,33,35H,9H2,1-8H3,(H,31,34)/b16-10-/t22-,24-,26?,27+,29+,30+/m0/s1
InChIKeyBIJCPGORKXXGSC-ULHUTCJISA-N
MW557.76 g/mol
LogP4.44
Rot. Bonds10

About (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 15975946) has the molecular formula C30H43NO7Si and a molecular weight of 557.76 g/mol. Its IUPAC name is (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID15975946
Molecular FormulaC30H43NO7Si
Molecular Weight557.76 g/mol
Exact Mass557.28
IUPAC Name(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(O)c1ccccc1)[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H43NO7Si/c1-9-10-16-22-24(36-22)23-20(8)25(32)29(37-23)27(38-39(17(2)3,18(4)5)19(6)7)30(35,31-28(29)34)26(33)21-14-12-11-13-15-21/h10-19,22,24,26-27,33,35H,9H2,1-8H3,(H,31,34)/b16-10-/t22-,24-,26?,27+,29+,30+/m0/s1
InChIKeyBIJCPGORKXXGSC-ULHUTCJISA-N
XLogP4.44
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 15975946) is (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(O)c1ccccc1)[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is BIJCPGORKXXGSC-ULHUTCJISA-N. The full InChI is InChI=1S/C30H43NO7Si/c1-9-10-16-22-24(36-22)23-20(8)25(32)29(37-23)27(38-39(17(2)3,18(4)5)19(6)7)30(35,31-28(29)34)26(33)21-14-12-11-13-15-21/h10-19,22,24,26-27,33,35H,9H2,1-8H3,(H,31,34)/b16-10-/t22-,24-,26?,27+,29+,30+/m0/s1.
What are the key properties of (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 557.76 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R)-2-[(2S,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-8-hydroxy-8-[hydroxy(phenyl)methyl]-3-methyl-9-tri(propan-2-yl)silyloxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 15975946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).