[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C27H52O4Si — CID 101339513

IUPAC[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCCOCCOC[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-10-29-13-14-30-17-25-22(9)15-23-26(12-11-21(8)27(23)24(25)16-28)31-32(18(2)3,19(4)5)20(6)7/h15,18-21,23-28H,10-14,16-17H2,1-9H3/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeySFUQYBYYBBYLEX-UBEUYVGOSA-N
MW468.80 g/mol
LogP6.45
Rot. Bonds12

About [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 101339513) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID101339513
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCCOCCOC[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-10-29-13-14-30-17-25-22(9)15-23-26(12-11-21(8)27(23)24(25)16-28)31-32(18(2)3,19(4)5)20(6)7/h15,18-21,23-28H,10-14,16-17H2,1-9H3/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeySFUQYBYYBBYLEX-UBEUYVGOSA-N
XLogP6.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 101339513) is [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CCOCCOC[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is SFUQYBYYBBYLEX-UBEUYVGOSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-10-29-13-14-30-17-25-22(9)15-23-26(12-11-21(8)27(23)24(25)16-28)31-32(18(2)3,19(4)5)20(6)7/h15,18-21,23-28H,10-14,16-17H2,1-9H3/t21-,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 468.80 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,5S,8S,8aS)-2-(2-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 101339513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).