(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol

C27H50O4Si — CID 57110528

IUPAC(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C27H50O4Si/c1-9-10-11-12-21(28)13-14-22-23-17-27(29-18-26(5,6)19-30-27)16-20(23)15-24(22)31-32(7,8)25(2,3)4/h13-14,20-24,28H,9-12,15-19H2,1-8H3/t20-,21+,22+,23+,24-/m1/s1
InChIKeyCLAOTRJRLSNLPG-LYCSZFELSA-N
MW466.78 g/mol
LogP6.69
Rot. Bonds8

About (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol

(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol (PubChem CID 57110528) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
PubChem CID57110528
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C27H50O4Si/c1-9-10-11-12-21(28)13-14-22-23-17-27(29-18-26(5,6)19-30-27)16-20(23)15-24(22)31-32(7,8)25(2,3)4/h13-14,20-24,28H,9-12,15-19H2,1-8H3/t20-,21+,22+,23+,24-/m1/s1
InChIKeyCLAOTRJRLSNLPG-LYCSZFELSA-N
XLogP6.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 56.69
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 (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol?
The IUPAC name of (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol (CID 57110528) is (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol.
What is the SMILES notation for (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol?
The canonical SMILES for (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol is CCCCC[C@H](O)C=C[C@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3.
What is the InChIKey of (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol?
The InChIKey is CLAOTRJRLSNLPG-LYCSZFELSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-9-10-11-12-21(28)13-14-22-23-17-27(29-18-26(5,6)19-30-27)16-20(23)15-24(22)31-32(7,8)25(2,3)4/h13-14,20-24,28H,9-12,15-19H2,1-8H3/t20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol?
(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol has a molecular weight of 466.78 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol is sourced from PubChem (CID 57110528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).