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

C25H40O5Si — CID 11113119

IUPAC(1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
SMILESCOCC[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)[C@@H]21
InChIInChI=1S/C25H40O5Si/c1-15-12-19(26)18-14-21(30-31(8,9)24(2,3)4)17-13-20(29-7)16(10-11-28-6)22(17)25(18,5)23(15)27/h12,16,18,20,22H,10-11,13-14H2,1-9H3/t16-,18+,20-,22+,25-/m0/s1
InChIKeyPKPJDIZKOODAEY-REMTXCFJSA-N
MW448.68 g/mol
LogP5.07
Rot. Bonds6

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

(1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione (PubChem CID 11113119) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione.

Molecular Properties

Compound Name(1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
PubChem CID11113119
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Name(1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
SMILESCOCC[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)[C@@H]21
InChIInChI=1S/C25H40O5Si/c1-15-12-19(26)18-14-21(30-31(8,9)24(2,3)4)17-13-20(29-7)16(10-11-28-6)22(17)25(18,5)23(15)27/h12,16,18,20,22H,10-11,13-14H2,1-9H3/t16-,18+,20-,22+,25-/m0/s1
InChIKeyPKPJDIZKOODAEY-REMTXCFJSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-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 (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The IUPAC name of (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione (CID 11113119) is (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione.
What is the SMILES notation for (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The canonical SMILES for (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione is COCC[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)[C@@H]21.
What is the InChIKey of (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
The InChIKey is PKPJDIZKOODAEY-REMTXCFJSA-N. The full InChI is InChI=1S/C25H40O5Si/c1-15-12-19(26)18-14-21(30-31(8,9)24(2,3)4)17-13-20(29-7)16(10-11-28-6)22(17)25(18,5)23(15)27/h12,16,18,20,22H,10-11,13-14H2,1-9H3/t16-,18+,20-,22+,25-/m0/s1.
What are the key properties of (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione?
(1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione has a molecular weight of 448.68 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione is sourced from PubChem (CID 11113119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).