(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one

C20H34O2Si — CID 135036800

IUPAC(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one
SMILESCC1(C)CC2C[C@]3(C)C(=C2C1=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(7,8)22-15-10-9-14-16-13(12-20(14,15)6)11-19(4,5)17(16)21/h13,15H,9-12H2,1-8H3/t13?,15-,20+/m0/s1
InChIKeyBPLXKRNCQOHCGZ-HNMQNFMNSA-N
MW334.58 g/mol
LogP5.49
Rot. Bonds2

About (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one

(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one (PubChem CID 135036800) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one.

Molecular Properties

Compound Name(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one
PubChem CID135036800
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one
SMILESCC1(C)CC2C[C@]3(C)C(=C2C1=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(7,8)22-15-10-9-14-16-13(12-20(14,15)6)11-19(4,5)17(16)21/h13,15H,9-12H2,1-8H3/t13?,15-,20+/m0/s1
InChIKeyBPLXKRNCQOHCGZ-HNMQNFMNSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one?
The IUPAC name of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one (CID 135036800) is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one.
What is the SMILES notation for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one?
The canonical SMILES for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one is CC1(C)CC2C[C@]3(C)C(=C2C1=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one?
The InChIKey is BPLXKRNCQOHCGZ-HNMQNFMNSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-18(2,3)23(7,8)22-15-10-9-14-16-13(12-20(14,15)6)11-19(4,5)17(16)21/h13,15H,9-12H2,1-8H3/t13?,15-,20+/m0/s1.
What are the key properties of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one?
(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one has a molecular weight of 334.58 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,7a-trimethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-4-one is sourced from PubChem (CID 135036800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).