(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

C18H36O4Si — CID 162406361

IUPAC(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H](CCO)[C@H](O)[C@@H]2[C@H]1CC[C@H]2O
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-15-9-6-12(10-11-19)17(21)16-13(15)7-8-14(16)20/h12-17,19-21H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-/m0/s1
InChIKeyRUKVSTPZRJCRIF-NYXISSTPSA-N
MW344.57 g/mol
LogP2.92
Rot. Bonds4

About (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (PubChem CID 162406361) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

Molecular Properties

Compound Name(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
PubChem CID162406361
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H](CCO)[C@H](O)[C@@H]2[C@H]1CC[C@H]2O
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-15-9-6-12(10-11-19)17(21)16-13(15)7-8-14(16)20/h12-17,19-21H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-/m0/s1
InChIKeyRUKVSTPZRJCRIF-NYXISSTPSA-N
XLogP2.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The IUPAC name of (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (CID 162406361) is (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.
What is the SMILES notation for (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The canonical SMILES for (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H](CCO)[C@H](O)[C@@H]2[C@H]1CC[C@H]2O.
What is the InChIKey of (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The InChIKey is RUKVSTPZRJCRIF-NYXISSTPSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-15-9-6-12(10-11-19)17(21)16-13(15)7-8-14(16)20/h12-17,19-21H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-/m0/s1.
What are the key properties of (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
(1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol has a molecular weight of 344.57 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is sourced from PubChem (CID 162406361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).