(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

C21H38O4Si — CID 22821529

IUPAC(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-16-17-11-15(22)12-21(17,4)13-18(16)25-19-9-7-8-10-23-19/h16-19H,7-14H2,1-6H3/t16-,17?,18-,19?,21+/m1/s1
InChIKeyLMZIFQGRPOTTMC-MXUKQXKSSA-N
MW382.62 g/mol
LogP4.93
Rot. Bonds5

About (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 22821529) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID22821529
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-16-17-11-15(22)12-21(17,4)13-18(16)25-19-9-7-8-10-23-19/h16-19H,7-14H2,1-6H3/t16-,17?,18-,19?,21+/m1/s1
InChIKeyLMZIFQGRPOTTMC-MXUKQXKSSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one with MolForge

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Related Compounds

(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
tert-butyl-dimethyl-[[(1R,2S,5S)-2-(oxan-2-yloxy)-5-prop-2-enylcyclopentyl]methoxy]silane
CID 18605962
[(2E,3aR,4S,5R,6aS)-2-(2-dimethoxyphosphorylethylidene)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170518338
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
CID 67858889
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate
CID 14894506
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
CID 18642491
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 22821529) is (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1C2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1.
What is the InChIKey of (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is LMZIFQGRPOTTMC-MXUKQXKSSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-16-17-11-15(22)12-21(17,4)13-18(16)25-19-9-7-8-10-23-19/h16-19H,7-14H2,1-6H3/t16-,17?,18-,19?,21+/m1/s1.
What are the key properties of (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 22821529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).