(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol

C20H36O2Si — CID 53472951

IUPAC(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol
SMILESC=C1CC/C=C\[C@H]2[C@H](CC(C)(C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C20H36O2Si/c1-14-11-9-10-12-15-16(17(14)21)13-20(5,6)18(15)22-23(7,8)19(2,3)4/h10,12,15-18,21H,1,9,11,13H2,2-8H3/b12-10-/t15-,16-,17-,18+/m0/s1
InChIKeySIOKDDJQCHLWRC-HFRVDRGUSA-N
MW336.59 g/mol
LogP5.31
Rot. Bonds2

About (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol

(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol (PubChem CID 53472951) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol.

Molecular Properties

Compound Name(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol
PubChem CID53472951
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol
SMILESC=C1CC/C=C\[C@H]2[C@H](CC(C)(C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C20H36O2Si/c1-14-11-9-10-12-15-16(17(14)21)13-20(5,6)18(15)22-23(7,8)19(2,3)4/h10,12,15-18,21H,1,9,11,13H2,2-8H3/b12-10-/t15-,16-,17-,18+/m0/s1
InChIKeySIOKDDJQCHLWRC-HFRVDRGUSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.31
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 (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol?
The IUPAC name of (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol (CID 53472951) is (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol.
What is the SMILES notation for (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol?
The canonical SMILES for (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol is C=C1CC/C=C\[C@H]2[C@H](CC(C)(C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H]1O.
What is the InChIKey of (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol?
The InChIKey is SIOKDDJQCHLWRC-HFRVDRGUSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-14-11-9-10-12-15-16(17(14)21)13-20(5,6)18(15)22-23(7,8)19(2,3)4/h10,12,15-18,21H,1,9,11,13H2,2-8H3/b12-10-/t15-,16-,17-,18+/m0/s1.
What are the key properties of (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol?
(1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol has a molecular weight of 336.59 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,8Z,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-4-ol is sourced from PubChem (CID 53472951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).