1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone

C17H34O5Si — CID 134836947

IUPAC1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone
SMILESCOCO[C@H]1CC[C@H](C(C)=O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-12(18)13-9-10-14(21-11-19-5)16(15(13)20-6)22-23(7,8)17(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14+,15-,16-/m1/s1
InChIKeyPKEGFUCSNSCJLS-QKPAOTATSA-N
MW346.54 g/mol
LogP3.38
Rot. Bonds7

About 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone

1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone (PubChem CID 134836947) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone
PubChem CID134836947
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Name1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone
SMILESCOCO[C@H]1CC[C@H](C(C)=O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-12(18)13-9-10-14(21-11-19-5)16(15(13)20-6)22-23(7,8)17(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14+,15-,16-/m1/s1
InChIKeyPKEGFUCSNSCJLS-QKPAOTATSA-N
XLogP3.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 101576207
2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
CID 71079955
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 159922925
1-[(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propan-1-one
CID 169294451
4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 173345029
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-6,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-5-one
CID 11372673
(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one
CID 11476427
CID 19011019
CID 19011019
(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 101205879

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone (CID 134836947) is 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone is COCO[C@H]1CC[C@H](C(C)=O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone?
The InChIKey is PKEGFUCSNSCJLS-QKPAOTATSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-12(18)13-9-10-14(21-11-19-5)16(15(13)20-6)22-23(7,8)17(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone?
1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone has a molecular weight of 346.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexyl]ethanone is sourced from PubChem (CID 134836947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).