(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol

C18H34O2Si — CID 138968865

IUPAC(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCC[C@]12O
InChIInChI=1S/C18H34O2Si/c1-14-13-16(20-21(5,6)17(2,3)4)15-11-9-7-8-10-12-18(14,15)19/h13,15-16,19H,7-12H2,1-6H3/t15-,16?,18-/m0/s1
InChIKeyRKLFQVYRXPYMBV-SPQDMEGHSA-N
MW310.55 g/mol
LogP5.04
Rot. Bonds2

About (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol

(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol (PubChem CID 138968865) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol.

Molecular Properties

Compound Name(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol
PubChem CID138968865
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCC[C@]12O
InChIInChI=1S/C18H34O2Si/c1-14-13-16(20-21(5,6)17(2,3)4)15-11-9-7-8-10-12-18(14,15)19/h13,15-16,19H,7-12H2,1-6H3/t15-,16?,18-/m0/s1
InChIKeyRKLFQVYRXPYMBV-SPQDMEGHSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.04
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 (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol?
The IUPAC name of (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol (CID 138968865) is (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol.
What is the SMILES notation for (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol?
The canonical SMILES for (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCC[C@]12O.
What is the InChIKey of (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol?
The InChIKey is RKLFQVYRXPYMBV-SPQDMEGHSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14-13-16(20-21(5,6)17(2,3)4)15-11-9-7-8-10-12-18(14,15)19/h13,15-16,19H,7-12H2,1-6H3/t15-,16?,18-/m0/s1.
What are the key properties of (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol?
(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol has a molecular weight of 310.55 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol is sourced from PubChem (CID 138968865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).