bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide

C40H71NO13Si — CID 160779935

IUPACbis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide
SMILESCOC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.CON(C)C(=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C14H22O5.C12H27NO3Si/c2*1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2;1-10(9-11(14)13(5)15-6)16-17(7,8)12(2,3)4/h2*8-12H,3-7H2,1-2H3,(H,16,17);10H,9H2,1-8H3/t2*8-,9+,10?,11+,12+;10-/m111/s1
InChIKeySALBQKRKKKBVBF-LPGIFTQDSA-N
MW802.09 g/mol
LogP6.49
Rot. Bonds13

About bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide

bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide (PubChem CID 160779935) has the molecular formula C40H71NO13Si and a molecular weight of 802.09 g/mol. Its IUPAC name is bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide.

Molecular Properties

Compound Namebis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide
PubChem CID160779935
Molecular FormulaC40H71NO13Si
Molecular Weight802.09 g/mol
Exact Mass801.47
IUPAC Namebis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide
SMILESCOC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.CON(C)C(=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C14H22O5.C12H27NO3Si/c2*1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2;1-10(9-11(14)13(5)15-6)16-17(7,8)12(2,3)4/h2*8-12H,3-7H2,1-2H3,(H,16,17);10H,9H2,1-8H3/t2*8-,9+,10?,11+,12+;10-/m111/s1
InChIKeySALBQKRKKKBVBF-LPGIFTQDSA-N
XLogP6.49
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.09
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide?
The IUPAC name of bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide (CID 160779935) is bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide.
What is the SMILES notation for bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide?
The canonical SMILES for bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide is COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.COC(=O)C[C@H](C(=O)O)C1C[C@@H](C)O[C@H]2CCC[C@@H]12.CON(C)C(=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide?
The InChIKey is SALBQKRKKKBVBF-LPGIFTQDSA-N. The full InChI is InChI=1S/2C14H22O5.C12H27NO3Si/c2*1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2;1-10(9-11(14)13(5)15-6)16-17(7,8)12(2,3)4/h2*8-12H,3-7H2,1-2H3,(H,16,17);10H,9H2,1-8H3/t2*8-,9+,10?,11+,12+;10-/m111/s1.
What are the key properties of bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide?
bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide has a molecular weight of 802.09 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[(2R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid);(3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methylbutanamide is sourced from PubChem (CID 160779935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).