(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol

C21H40O2Si — CID 53349037

IUPAC(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESCC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2[C@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H40O2Si/c1-14(2)16-12-17-15(3)10-11-18(17)21(7,22)19(13-16)23-24(8,9)20(4,5)6/h12,14-15,17-19,22H,10-11,13H2,1-9H3/t15-,17-,18-,19-,21+/m1/s1
InChIKeyGOFQLKSMHBVWGU-IOESTIDPSA-N
MW352.64 g/mol
LogP5.78
Rot. Bonds3

About (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol

(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol (PubChem CID 53349037) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
PubChem CID53349037
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESCC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2[C@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H40O2Si/c1-14(2)16-12-17-15(3)10-11-18(17)21(7,22)19(13-16)23-24(8,9)20(4,5)6/h12,14-15,17-19,22H,10-11,13H2,1-9H3/t15-,17-,18-,19-,21+/m1/s1
InChIKeyGOFQLKSMHBVWGU-IOESTIDPSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol (CID 53349037) is (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol is CC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2[C@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is GOFQLKSMHBVWGU-IOESTIDPSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-14(2)16-12-17-15(3)10-11-18(17)21(7,22)19(13-16)23-24(8,9)20(4,5)6/h12,14-15,17-19,22H,10-11,13H2,1-9H3/t15-,17-,18-,19-,21+/m1/s1.
What are the key properties of (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol has a molecular weight of 352.64 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 53349037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).