[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate

C32H55O9PSi — CID 91868136

IUPAC[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(OCC)[C@@H](CC)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H55O9PSi/c1-10-28(42(36,37-11-2)38-12-3)31(35)40-27-20-25(41-43(8,9)32(5,6)7)17-22-14-13-21(4)26(30(22)27)16-15-24-18-23(33)19-29(34)39-24/h13-14,17,21,23-28,30,33H,10-12,15-16,18-20H2,1-9H3/t21-,23+,24+,25+,26-,27-,28-,30-/m0/s1
InChIKeyUVZZGGFQDJUIKQ-JZNPAJEFSA-N
MW642.84 g/mol
LogP6.95
Rot. Bonds13

About [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate

[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate (PubChem CID 91868136) has the molecular formula C32H55O9PSi and a molecular weight of 642.84 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate
PubChem CID91868136
Molecular FormulaC32H55O9PSi
Molecular Weight642.84 g/mol
Exact Mass642.34
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(OCC)[C@@H](CC)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H55O9PSi/c1-10-28(42(36,37-11-2)38-12-3)31(35)40-27-20-25(41-43(8,9)32(5,6)7)17-22-14-13-21(4)26(30(22)27)16-15-24-18-23(33)19-29(34)39-24/h13-14,17,21,23-28,30,33H,10-12,15-16,18-20H2,1-9H3/t21-,23+,24+,25+,26-,27-,28-,30-/m0/s1
InChIKeyUVZZGGFQDJUIKQ-JZNPAJEFSA-N
XLogP6.95
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate (CID 91868136) is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate is CCOP(=O)(OCC)[C@@H](CC)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate?
The InChIKey is UVZZGGFQDJUIKQ-JZNPAJEFSA-N. The full InChI is InChI=1S/C32H55O9PSi/c1-10-28(42(36,37-11-2)38-12-3)31(35)40-27-20-25(41-43(8,9)32(5,6)7)17-22-14-13-21(4)26(30(22)27)16-15-24-18-23(33)19-29(34)39-24/h13-14,17,21,23-28,30,33H,10-12,15-16,18-20H2,1-9H3/t21-,23+,24+,25+,26-,27-,28-,30-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate?
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate has a molecular weight of 642.84 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-diethoxyphosphorylbutanoate is sourced from PubChem (CID 91868136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).