(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C20H38O3Si2 — CID 10643655

IUPAC(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC2=CC(=O)C[C@H]21
InChIInChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-17-12-14-11-15(21)13-16(14)18(17)23-25(9,10)20(4,5)6/h11,16-18H,12-13H2,1-10H3/t16-,17+,18+/m1/s1
InChIKeyZGHCKTCAXSQMKK-SQNIBIBYSA-N
MW382.69 g/mol
LogP5.69
Rot. Bonds4

About (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 10643655) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID10643655
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Name(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC2=CC(=O)C[C@H]21
InChIInChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-17-12-14-11-15(21)13-16(14)18(17)23-25(9,10)20(4,5)6/h11,16-18H,12-13H2,1-10H3/t16-,17+,18+/m1/s1
InChIKeyZGHCKTCAXSQMKK-SQNIBIBYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 10643655) is (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC2=CC(=O)C[C@H]21.
What is the InChIKey of (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is ZGHCKTCAXSQMKK-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-17-12-14-11-15(21)13-16(14)18(17)23-25(9,10)20(4,5)6/h11,16-18H,12-13H2,1-10H3/t16-,17+,18+/m1/s1.
What are the key properties of (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 382.69 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 10643655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).