(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one

C19H36O3Si — CID 10914783

IUPAC(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one
SMILESCC(C)=CCC[C@H](C)[C@H]1COC(=O)C[C@@H]1C[Si](C)(C)OC(C)C
InChIInChI=1S/C19H36O3Si/c1-14(2)9-8-10-16(5)18-12-21-19(20)11-17(18)13-23(6,7)22-15(3)4/h9,15-18H,8,10-13H2,1-7H3/t16-,17+,18+/m0/s1
InChIKeyCUDJXSIRUDHGKG-RCCFBDPRSA-N
MW340.58 g/mol
LogP5.18
Rot. Bonds8

About (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one

(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one (PubChem CID 10914783) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one
PubChem CID10914783
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one
SMILESCC(C)=CCC[C@H](C)[C@H]1COC(=O)C[C@@H]1C[Si](C)(C)OC(C)C
InChIInChI=1S/C19H36O3Si/c1-14(2)9-8-10-16(5)18-12-21-19(20)11-17(18)13-23(6,7)22-15(3)4/h9,15-18H,8,10-13H2,1-7H3/t16-,17+,18+/m0/s1
InChIKeyCUDJXSIRUDHGKG-RCCFBDPRSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.18
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'}

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 11318342
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 138981339
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
CID 10047077
[(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10432294
2-Cyclohexene-1-propanoic acid, 3-[(trimethylsilyl)oxy]-, ethyl ester
CID 11011074
(3R,5S,6R)-6-[(1S,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 15694409

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one?
The IUPAC name of (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one (CID 10914783) is (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one.
What is the SMILES notation for (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one?
The canonical SMILES for (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one is CC(C)=CCC[C@H](C)[C@H]1COC(=O)C[C@@H]1C[Si](C)(C)OC(C)C.
What is the InChIKey of (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one?
The InChIKey is CUDJXSIRUDHGKG-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-14(2)9-8-10-16(5)18-12-21-19(20)11-17(18)13-23(6,7)22-15(3)4/h9,15-18H,8,10-13H2,1-7H3/t16-,17+,18+/m0/s1.
What are the key properties of (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one?
(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one has a molecular weight of 340.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one is sourced from PubChem (CID 10914783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).