[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate

C48H74O6Si2 — CID 15057948

IUPAC[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESC[C@H]1CC[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(=O)C3CCCCC3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C48H74O6Si2/c1-34-25-26-37-29-35(33-51-56(48(5,6)7,40-21-15-11-16-22-40)41-23-17-12-18-24-41)30-43(53-46(50)36-19-13-10-14-20-36)45(37)42(34)28-27-38-31-39(32-44(49)52-38)54-55(8,9)47(2,3)4/h11-12,15-18,21-24,34-39,42-43,45H,10,13-14,19-20,25-33H2,1-9H3/t34-,35-,37-,38+,39+,42-,43-,45-/m0/s1
InChIKeyGWXLCMNCTJTFCW-XAEAMLDZSA-N
MW803.29 g/mol
LogP10.62
Rot. Bonds12

About [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate

[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate (PubChem CID 15057948) has the molecular formula C48H74O6Si2 and a molecular weight of 803.29 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate
PubChem CID15057948
Molecular FormulaC48H74O6Si2
Molecular Weight803.29 g/mol
Exact Mass802.50
IUPAC Name[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESC[C@H]1CC[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(=O)C3CCCCC3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C48H74O6Si2/c1-34-25-26-37-29-35(33-51-56(48(5,6)7,40-21-15-11-16-22-40)41-23-17-12-18-24-41)30-43(53-46(50)36-19-13-10-14-20-36)45(37)42(34)28-27-38-31-39(32-44(49)52-38)54-55(8,9)47(2,3)4/h11-12,15-18,21-24,34-39,42-43,45H,10,13-14,19-20,25-33H2,1-9H3/t34-,35-,37-,38+,39+,42-,43-,45-/m0/s1
InChIKeyGWXLCMNCTJTFCW-XAEAMLDZSA-N
XLogP10.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.29
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate (CID 15057948) is [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate is C[C@H]1CC[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(=O)C3CCCCC3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate?
The InChIKey is GWXLCMNCTJTFCW-XAEAMLDZSA-N. The full InChI is InChI=1S/C48H74O6Si2/c1-34-25-26-37-29-35(33-51-56(48(5,6)7,40-21-15-11-16-22-40)41-23-17-12-18-24-41)30-43(53-46(50)36-19-13-10-14-20-36)45(37)42(34)28-27-38-31-39(32-44(49)52-38)54-55(8,9)47(2,3)4/h11-12,15-18,21-24,34-39,42-43,45H,10,13-14,19-20,25-33H2,1-9H3/t34-,35-,37-,38+,39+,42-,43-,45-/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate?
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate has a molecular weight of 803.29 g/mol, XLogP of 10.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate is sourced from PubChem (CID 15057948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).