(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione

C18H28O3Si — CID 10925261

IUPAC(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)C[C@@H]3CC(=O)C=C[C@]312
InChIInChI=1S/C18H28O3Si/c1-17(2,3)22(4,5)21-16-7-6-14-15(20)11-12-10-13(19)8-9-18(12,14)16/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t12-,14-,16-,18+/m0/s1
InChIKeyLXFRDHXGMNANHI-WIRVQXDCSA-N
MW320.51 g/mol
LogP3.89
Rot. Bonds2

About (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione

(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione (PubChem CID 10925261) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione.

Molecular Properties

Compound Name(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione
PubChem CID10925261
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Name(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)C[C@@H]3CC(=O)C=C[C@]312
InChIInChI=1S/C18H28O3Si/c1-17(2,3)22(4,5)21-16-7-6-14-15(20)11-12-10-13(19)8-9-18(12,14)16/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t12-,14-,16-,18+/m0/s1
InChIKeyLXFRDHXGMNANHI-WIRVQXDCSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5aS,7R,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-3a,5a,7,8,8a,8b-hexahydro-as-indacene-1,6-dione
CID 135010498
(2S,3aS,7aR)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-2-hydroxy-3,3-dimethyl-1,2,3,3a,4,7a-hexahydro-5H-inden-5-one
CID 162786843
(3aS,4S,5R,6aS)-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850310
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850314
(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56980203
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 57115944
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
CID 68174054
(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 68174055
(3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
CID 89973642
(3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 89973659
(3aS,3bR,4R,6aS)-3a,5,5-trimethyl-4-trimethylsilyloxy-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 10541710
(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
CID 10969199

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione?
The IUPAC name of (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione (CID 10925261) is (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione.
What is the SMILES notation for (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione?
The canonical SMILES for (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)C[C@@H]3CC(=O)C=C[C@]312.
What is the InChIKey of (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione?
The InChIKey is LXFRDHXGMNANHI-WIRVQXDCSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-17(2,3)22(4,5)21-16-7-6-14-15(20)11-12-10-13(19)8-9-18(12,14)16/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t12-,14-,16-,18+/m0/s1.
What are the key properties of (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione?
(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione has a molecular weight of 320.51 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione is sourced from PubChem (CID 10925261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).