(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

C20H30O3Si — CID 135010498

IUPAC(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
SMILESCC1=C[C@@H]2C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2C(=O)C=C[C@H]12
InChIInChI=1S/C20H30O3Si/c1-11-10-14-17(16-13(11)8-9-15(16)21)19(12(2)18(14)22)23-24(6,7)20(3,4)5/h8-10,12-14,16-17,19H,1-7H3/t12-,13+,14-,16+,17-,19+/m0/s1
InChIKeyLVCBYAATJMKMST-XKYOCXKOSA-N
MW346.54 g/mol
LogP4.16
Rot. Bonds2

About (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

(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 (PubChem CID 135010498) has the molecular formula C20H30O3Si and a molecular weight of 346.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135010498
Molecular FormulaC20H30O3Si
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(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
SMILESCC1=C[C@@H]2C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2C(=O)C=C[C@H]12
InChIInChI=1S/C20H30O3Si/c1-11-10-14-17(16-13(11)8-9-15(16)21)19(12(2)18(14)22)23-24(6,7)20(3,4)5/h8-10,12-14,16-17,19H,1-7H3/t12-,13+,14-,16+,17-,19+/m0/s1
InChIKeyLVCBYAATJMKMST-XKYOCXKOSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3S,3aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 12167631
(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 134980131
(1R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 138976285
(2R,3S,4R)-2-[(E)-4-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentyl]but-2-enyl]-3-ethenyl-4-methylcyclopentan-1-one
CID 173646386
(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal
CID 10403038
(1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
CID 10643055
(1S,6E,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
CID 10738066
(1S,2R,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10979155
(1S,2R,5S,6S,7R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11119432
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11277733
(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one
CID 53310488

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H]2C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2C(=O)C=C[C@H]12.
What is the InChIKey of (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?
The InChIKey is LVCBYAATJMKMST-XKYOCXKOSA-N. The full InChI is InChI=1S/C20H30O3Si/c1-11-10-14-17(16-13(11)8-9-15(16)21)19(12(2)18(14)22)23-24(6,7)20(3,4)5/h8-10,12-14,16-17,19H,1-7H3/t12-,13+,14-,16+,17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.54 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135010498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).