(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C22H44O3Si — CID 101113596

IUPAC(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C22H44O3Si/c1-19(2,3)26(8,9)25-16-15-22(7,24)17(11-14-23)21(6)13-10-12-20(4,5)18(16)21/h16-18,23-24H,10-15H2,1-9H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyHLQQGVUJKOIISJ-PEVTXAFISA-N
MW384.68 g/mol
LogP5.36
Rot. Bonds4

About (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 101113596) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID101113596
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Name(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C22H44O3Si/c1-19(2,3)26(8,9)25-16-15-22(7,24)17(11-14-23)21(6)13-10-12-20(4,5)18(16)21/h16-18,23-24H,10-15H2,1-9H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyHLQQGVUJKOIISJ-PEVTXAFISA-N
XLogP5.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 101113596) is (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is HLQQGVUJKOIISJ-PEVTXAFISA-N. The full InChI is InChI=1S/C22H44O3Si/c1-19(2,3)26(8,9)25-16-15-22(7,24)17(11-14-23)21(6)13-10-12-20(4,5)18(16)21/h16-18,23-24H,10-15H2,1-9H3/t16-,17+,18-,21+,22+/m0/s1.
What are the key properties of (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 384.68 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 101113596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).