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

C18H34O2Si — CID 11034272

IUPAC(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESC[C@H]1[C@@H]2C=CCC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-13-14-10-8-9-11-18(5,19)15(14)12-16(13)20-21(6,7)17(2,3)4/h8,10,13-16,19H,9,11-12H2,1-7H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeyWVUVQBDNDWAMQH-RNGZQALNSA-N
MW310.55 g/mol
LogP4.75
Rot. Bonds2

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

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol (PubChem CID 11034272) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
PubChem CID11034272
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESC[C@H]1[C@@H]2C=CCC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-13-14-10-8-9-11-18(5,19)15(14)12-16(13)20-21(6,7)17(2,3)4/h8,10,13-16,19H,9,11-12H2,1-7H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeyWVUVQBDNDWAMQH-RNGZQALNSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol (CID 11034272) is (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol is C[C@H]1[C@@H]2C=CCC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is WVUVQBDNDWAMQH-RNGZQALNSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-13-14-10-8-9-11-18(5,19)15(14)12-16(13)20-21(6,7)17(2,3)4/h8,10,13-16,19H,9,11-12H2,1-7H3/t13-,14-,15+,16-,18+/m0/s1.
What are the key properties of (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol?
(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol has a molecular weight of 310.55 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 11034272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).