2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid

C20H36O5Si — CID 11675385

IUPAC2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid
SMILESC[C@H](O)CCCC[C@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)O
InChIInChI=1S/C20H36O5Si/c1-14(21)9-7-8-10-15-16(13-19(23)24)18(12-11-17(15)22)25-26(5,6)20(2,3)4/h11-12,14-16,18,21H,7-10,13H2,1-6H3,(H,23,24)/t14-,15+,16+,18-/m0/s1
InChIKeyAHFQXAMRZOSNDO-LHHMISFZSA-N
MW384.59 g/mol
LogP4.16
Rot. Bonds9

About 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid

2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid (PubChem CID 11675385) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid
PubChem CID11675385
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid
SMILESC[C@H](O)CCCC[C@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)O
InChIInChI=1S/C20H36O5Si/c1-14(21)9-7-8-10-15-16(13-19(23)24)18(12-11-17(15)22)25-26(5,6)20(2,3)4/h11-12,14-16,18,21H,7-10,13H2,1-6H3,(H,23,24)/t14-,15+,16+,18-/m0/s1
InChIKeyAHFQXAMRZOSNDO-LHHMISFZSA-N
XLogP4.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 11494355
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
CID 13924005
Methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
CID 56609122
Methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate
CID 56627149
5-(1-Hydroxy-6-methoxycarbonylhexyl)-4-(3-t-butyldimethylsilyloxy-1-octenyl)-2-cyclopentenone
CID 57178898
methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
CID 139690358
2-(2-Hydroxycyclohexyl)-5-[methyl-bis(trimethylsilyloxy)silyl]pent-2-enoic acid
CID 154483085
methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
CID 11202463
methyl (7R)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
CID 11329119
dimethyl (1S,2R,3S,7R)-7-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohept-4-ene-1,2-dicarboxylate
CID 11811680
6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxycyclohex-2-en-1-one
CID 52921110

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid (CID 11675385) is 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid is C[C@H](O)CCCC[C@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid?
The InChIKey is AHFQXAMRZOSNDO-LHHMISFZSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-14(21)9-7-8-10-15-16(13-19(23)24)18(12-11-17(15)22)25-26(5,6)20(2,3)4/h11-12,14-16,18,21H,7-10,13H2,1-6H3,(H,23,24)/t14-,15+,16+,18-/m0/s1.
What are the key properties of 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid?
2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid has a molecular weight of 384.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 11675385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).