(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one

C25H46O7Si — CID 11733638

IUPAC(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one
SMILESCOCO[C@H]1C(=O)C2(CCC=CO2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C25H46O7Si/c1-17(15-31-33(9,10)24(4,5)6)20(28-8)18(2)21-19(3)22(29-16-27-7)23(26)25(32-21)13-11-12-14-30-25/h12,14,17-22H,11,13,15-16H2,1-10H3/t17-,18+,19+,20+,21-,22-,25?/m1/s1
InChIKeyKEYJFTSOHFRTMI-RZTPXSGJSA-N
MW486.72 g/mol
LogP4.91
Rot. Bonds10

About (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one

(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one (PubChem CID 11733638) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one.

Molecular Properties

Compound Name(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one
PubChem CID11733638
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one
SMILESCOCO[C@H]1C(=O)C2(CCC=CO2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C25H46O7Si/c1-17(15-31-33(9,10)24(4,5)6)20(28-8)18(2)21-19(3)22(29-16-27-7)23(26)25(32-21)13-11-12-14-30-25/h12,14,17-22H,11,13,15-16H2,1-10H3/t17-,18+,19+,20+,21-,22-,25?/m1/s1
InChIKeyKEYJFTSOHFRTMI-RZTPXSGJSA-N
XLogP4.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one?
The IUPAC name of (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one (CID 11733638) is (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one.
What is the SMILES notation for (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one?
The canonical SMILES for (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one is COCO[C@H]1C(=O)C2(CCC=CO2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one?
The InChIKey is KEYJFTSOHFRTMI-RZTPXSGJSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-17(15-31-33(9,10)24(4,5)6)20(28-8)18(2)21-19(3)22(29-16-27-7)23(26)25(32-21)13-11-12-14-30-25/h12,14,17-22H,11,13,15-16H2,1-10H3/t17-,18+,19+,20+,21-,22-,25?/m1/s1.
What are the key properties of (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one?
(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one has a molecular weight of 486.72 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one is sourced from PubChem (CID 11733638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).