4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol

C39H78O8Si2 — CID 11039904

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCOCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@H](OCOC)[C@@H]1CO[Si](C)(C)C(C)(C)C)C1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C39H78O8Si2/c1-28-22-29(47-49(18,19)36(8,9)10)23-37(11,12)39(28,40)33(44-27-42-15)24-38(13)30(25-45-48(16,17)35(5,6)7)31(43-26-41-14)20-21-32(38)46-34(2,3)4/h22,29-33,40H,20-21,23-27H2,1-19H3/t29?,30-,31-,32-,33?,38-,39?/m0/s1
InChIKeyUGVZZDVYTGCOCP-GHLWHWAJSA-N
MW731.22 g/mol
LogP9.47
Rot. Bonds15

About 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol

4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 11039904) has the molecular formula C39H78O8Si2 and a molecular weight of 731.22 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID11039904
Molecular FormulaC39H78O8Si2
Molecular Weight731.22 g/mol
Exact Mass730.52
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCOCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@H](OCOC)[C@@H]1CO[Si](C)(C)C(C)(C)C)C1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C39H78O8Si2/c1-28-22-29(47-49(18,19)36(8,9)10)23-37(11,12)39(28,40)33(44-27-42-15)24-38(13)30(25-45-48(16,17)35(5,6)7)31(43-26-41-14)20-21-32(38)46-34(2,3)4/h22,29-33,40H,20-21,23-27H2,1-19H3/t29?,30-,31-,32-,33?,38-,39?/m0/s1
InChIKeyUGVZZDVYTGCOCP-GHLWHWAJSA-N
XLogP9.47
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.22
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol with MolForge

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Related Compounds

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 10865340
(5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
CID 102276398
tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
CID 134937058
(9E)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-18-(dimethoxymethyl)-14,16-dimethoxy-1-[3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-5-tri(propan-2-yl)silyloxyhenicosa-1,9,20-trien-3-ol
CID 88136598
3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol
CID 10095013
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol
CID 10675863
1-[2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohexa-2,4-dien-1-ol
CID 11050048
(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol
CID 11407999
(1S,2S,5S,6S)-6-(ethoxymethoxy)-1-[(5S,6R)-6-(ethoxymethoxy)-5-[hexyl(dimethyl)silyl]oxycyclohexen-1-yl]-5-[hexyl(dimethyl)silyl]oxycyclohexane-1,2-diol
CID 15361995
(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol
CID 101024189
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-2-[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 101372673

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol (CID 11039904) is 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol is COCOC(C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@H](OCOC)[C@@H]1CO[Si](C)(C)C(C)(C)C)C1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is UGVZZDVYTGCOCP-GHLWHWAJSA-N. The full InChI is InChI=1S/C39H78O8Si2/c1-28-22-29(47-49(18,19)36(8,9)10)23-37(11,12)39(28,40)33(44-27-42-15)24-38(13)30(25-45-48(16,17)35(5,6)7)31(43-26-41-14)20-21-32(38)46-34(2,3)4/h22,29-33,40H,20-21,23-27H2,1-19H3/t29?,30-,31-,32-,33?,38-,39?/m0/s1.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 731.22 g/mol, XLogP of 9.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 11039904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).