(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol

C22H44O3Si — CID 101119520

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

About (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol

(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol (PubChem CID 101119520) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
PubChem CID101119520
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Name(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O)C[C@H](O)[C@@H]12
InChIInChI=1S/C22H44O3Si/c1-19(2,3)26(8,9)25-14-11-17-21(6)13-10-12-20(4,5)18(21)16(23)15-22(17,7)24/h16-18,23-24H,10-15H2,1-9H3/t16-,17+,18-,21+,22+/m0/s1
InChIKeyCGFICXQNZCOVIB-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 (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The IUPAC name of (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol (CID 101119520) is (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol.
What is the SMILES notation for (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The canonical SMILES for (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol is CC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O)C[C@H](O)[C@@H]12.
What is the InChIKey of (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The InChIKey is CGFICXQNZCOVIB-PEVTXAFISA-N. The full InChI is InChI=1S/C22H44O3Si/c1-19(2,3)26(8,9)25-14-11-17-21(6)13-10-12-20(4,5)18(21)16(23)15-22(17,7)24/h16-18,23-24H,10-15H2,1-9H3/t16-,17+,18-,21+,22+/m0/s1.
What are the key properties of (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol 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 (1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol is sourced from PubChem (CID 101119520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).