(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol

C21H38O3Si — CID 10959519

IUPAC(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@H]2C1
InChIInChI=1S/C21H38O3Si/c1-19(2,3)25(7,8)24-17-9-15-14(12-22)18(23)13-10-20(4,5)11-16(13)21(15,17)6/h13,16-18,22-23H,9-12H2,1-8H3/t13-,16+,17-,18+,21+/m1/s1
InChIKeyGILKCOQXMZGBIJ-YOZCEPSOSA-N
MW366.62 g/mol
LogP4.50
Rot. Bonds3

About (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol

(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol (PubChem CID 10959519) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol.

Molecular Properties

Compound Name(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
PubChem CID10959519
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@H]2C1
InChIInChI=1S/C21H38O3Si/c1-19(2,3)25(7,8)24-17-9-15-14(12-22)18(23)13-10-20(4,5)11-16(13)21(15,17)6/h13,16-18,22-23H,9-12H2,1-8H3/t13-,16+,17-,18+,21+/m1/s1
InChIKeyGILKCOQXMZGBIJ-YOZCEPSOSA-N
XLogP4.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol?
The IUPAC name of (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol (CID 10959519) is (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol.
What is the SMILES notation for (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol?
The canonical SMILES for (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol is CC1(C)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@H]2C1.
What is the InChIKey of (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol?
The InChIKey is GILKCOQXMZGBIJ-YOZCEPSOSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-19(2,3)25(7,8)24-17-9-15-14(12-22)18(23)13-10-20(4,5)11-16(13)21(15,17)6/h13,16-18,22-23H,9-12H2,1-8H3/t13-,16+,17-,18+,21+/m1/s1.
What are the key properties of (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol?
(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol has a molecular weight of 366.62 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol is sourced from PubChem (CID 10959519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).