(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one

C25H42O5Si — CID 71739161

IUPAC(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
SMILESC=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CC(=O)O[C@H]1C1=C(C)CCC12OCCO2
InChIInChI=1S/C25H42O5Si/c1-9-10-21(30-31(16(2)3,17(4)5)18(6)7)20-15-22(26)29-24(20)23-19(8)11-12-25(23)27-13-14-28-25/h9,16-18,20-21,24H,1,10-15H2,2-8H3/t20-,21+,24-/m1/s1
InChIKeyFFLLVXMECMMERX-ZFGGDYGUSA-N
MW450.69 g/mol
LogP5.91
Rot. Bonds9

About (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one

(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one (PubChem CID 71739161) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
PubChem CID71739161
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
SMILESC=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CC(=O)O[C@H]1C1=C(C)CCC12OCCO2
InChIInChI=1S/C25H42O5Si/c1-9-10-21(30-31(16(2)3,17(4)5)18(6)7)20-15-22(26)29-24(20)23-19(8)11-12-25(23)27-13-14-28-25/h9,16-18,20-21,24H,1,10-15H2,2-8H3/t20-,21+,24-/m1/s1
InChIKeyFFLLVXMECMMERX-ZFGGDYGUSA-N
XLogP5.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one (CID 71739161) is (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one is C=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CC(=O)O[C@H]1C1=C(C)CCC12OCCO2.
What is the InChIKey of (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one?
The InChIKey is FFLLVXMECMMERX-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-9-10-21(30-31(16(2)3,17(4)5)18(6)7)20-15-22(26)29-24(20)23-19(8)11-12-25(23)27-13-14-28-25/h9,16-18,20-21,24H,1,10-15H2,2-8H3/t20-,21+,24-/m1/s1.
What are the key properties of (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one?
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one has a molecular weight of 450.69 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one is sourced from PubChem (CID 71739161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).