(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

C38H74O6Si2 — CID 10865340

IUPAC(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
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@@H](OCOC)[C@@]2(O)C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O6Si2/c1-27-20-21-31(43-33(3,4)5)37(14,30(27)25-42-45(16,17)34(6,7)8)24-32(41-26-40-15)38(39)28(2)22-29(23-36(38,12)13)44-46(18,19)35(9,10)11/h22,29-32,39H,1,20-21,23-26H2,2-19H3/t29-,30+,31+,32-,37+,38+/m1/s1
InChIKeyONCQRIPVPYTOQY-GBMLFCMJSA-N
MW683.18 g/mol
LogP10.04
Rot. Bonds12

About (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

(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 (PubChem CID 10865340) has the molecular formula C38H74O6Si2 and a molecular weight of 683.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10865340
Molecular FormulaC38H74O6Si2
Molecular Weight683.18 g/mol
Exact Mass682.50
IUPAC Name(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
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@@H](OCOC)[C@@]2(O)C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O6Si2/c1-27-20-21-31(43-33(3,4)5)37(14,30(27)25-42-45(16,17)34(6,7)8)24-32(41-26-40-15)38(39)28(2)22-29(23-36(38,12)13)44-46(18,19)35(9,10)11/h22,29-32,39H,1,20-21,23-26H2,2-19H3/t29-,30+,31+,32-,37+,38+/m1/s1
InChIKeyONCQRIPVPYTOQY-GBMLFCMJSA-N
XLogP10.04
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(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
[(2S,4aS,5R,8aR)-5-(2-methoxyethoxymethoxy)-4a-prop-2-enyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 10386894
(Z)-2-[(4R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]ethenol
CID 9979085
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
[(2S,8aR)-4a-[(Z)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-(2-methoxyethoxymethoxy)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 10414550
(1R,2R,3R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-6,16,16-trimethyl-15-oxatetracyclo[6.6.1.13,7.01,10]hexadeca-5,9-diene-7,8-diol
CID 10598246
(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
[(4'S,4'aS,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-4'a-methylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydronaphthalene]-1'-yl]methanol
CID 10948619
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@@H](OCOC)[C@@]2(O)C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ONCQRIPVPYTOQY-GBMLFCMJSA-N. The full InChI is InChI=1S/C38H74O6Si2/c1-27-20-21-31(43-33(3,4)5)37(14,30(27)25-42-45(16,17)34(6,7)8)24-32(41-26-40-15)38(39)28(2)22-29(23-36(38,12)13)44-46(18,19)35(9,10)11/h22,29-32,39H,1,20-21,23-26H2,2-19H3/t29-,30+,31+,32-,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.18 g/mol, XLogP of 10.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10865340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).