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

C38H68O6Si2 — CID 67640408

IUPAC[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C(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[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21)C(C)C
InChIInChI=1S/C38H68O6Si2/c1-24(2)34(25(3)4)36(40)42-32-22-29(43-45(12,13)37(6,7)8)20-27-17-16-26(5)31(35(27)32)19-18-28-21-30(23-33(39)41-28)44-46(14,15)38(9,10)11/h16-17,20,24-26,28-32,34-35H,18-19,21-23H2,1-15H3/t26-,28+,29+,30+,31-,32-,35-/m0/s1
InChIKeyULVTWCYLZIAOSY-ZXJFTTNRSA-N
MW677.13 g/mol
LogP9.86
Rot. Bonds11

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

[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate (PubChem CID 67640408) has the molecular formula C38H68O6Si2 and a molecular weight of 677.13 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate
PubChem CID67640408
Molecular FormulaC38H68O6Si2
Molecular Weight677.13 g/mol
Exact Mass676.46
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C(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[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21)C(C)C
InChIInChI=1S/C38H68O6Si2/c1-24(2)34(25(3)4)36(40)42-32-22-29(43-45(12,13)37(6,7)8)20-27-17-16-26(5)31(35(27)32)19-18-28-21-30(23-33(39)41-28)44-46(14,15)38(9,10)11/h16-17,20,24-26,28-32,34-35H,18-19,21-23H2,1-15H3/t26-,28+,29+,30+,31-,32-,35-/m0/s1
InChIKeyULVTWCYLZIAOSY-ZXJFTTNRSA-N
XLogP9.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.13
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate 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-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate (CID 67640408) is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate is CC(C)C(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[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21)C(C)C.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate?
The InChIKey is ULVTWCYLZIAOSY-ZXJFTTNRSA-N. The full InChI is InChI=1S/C38H68O6Si2/c1-24(2)34(25(3)4)36(40)42-32-22-29(43-45(12,13)37(6,7)8)20-27-17-16-26(5)31(35(27)32)19-18-28-21-30(23-33(39)41-28)44-46(14,15)38(9,10)11/h16-17,20,24-26,28-32,34-35H,18-19,21-23H2,1-15H3/t26-,28+,29+,30+,31-,32-,35-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate?
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate has a molecular weight of 677.13 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 67640408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).