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

C20H38O3Si2 — CID 15835326

IUPAC(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
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/h13-14,17-18H,11-12H2,1-10H3/t14-,17+,18+/m1/s1
InChIKeyCUGHYBNIOFMLSH-JLSDUUJJSA-N
MW382.69 g/mol
LogP5.69
Rot. Bonds4

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

(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 15835326) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID15835326
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Name(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
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/h13-14,17-18H,11-12H2,1-10H3/t14-,17+,18+/m1/s1
InChIKeyCUGHYBNIOFMLSH-JLSDUUJJSA-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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Related Compounds

(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11191226
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11048429
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 11347131
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 15835326) is (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (4S,5S,6aS)-4,5-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]1C[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is CUGHYBNIOFMLSH-JLSDUUJJSA-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/h13-14,17-18H,11-12H2,1-10H3/t14-,17+,18+/m1/s1.
What are the key properties of (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(4S,5S,6aS)-4,5-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 (4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 15835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).