(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione

C21H32O3Si — CID 10948407

IUPAC(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C21H32O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-16H,8-10,12H2,1-7H3/t15-,16-,21-/m1/s1
InChIKeyCWOXYUKPEZHHAO-WHSLLNHNSA-N
MW360.57 g/mol
LogP5.19
Rot. Bonds2

About (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione

(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione (PubChem CID 10948407) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione.

Molecular Properties

Compound Name(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
PubChem CID10948407
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Name(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C21H32O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-16H,8-10,12H2,1-7H3/t15-,16-,21-/m1/s1
InChIKeyCWOXYUKPEZHHAO-WHSLLNHNSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The IUPAC name of (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione (CID 10948407) is (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione.
What is the SMILES notation for (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The canonical SMILES for (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione is CC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The InChIKey is CWOXYUKPEZHHAO-WHSLLNHNSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-16H,8-10,12H2,1-7H3/t15-,16-,21-/m1/s1.
What are the key properties of (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione has a molecular weight of 360.57 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione is sourced from PubChem (CID 10948407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).