(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C52H66O5Si2 — CID 11274421

IUPAC(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCOc1ccc(COC[C@H]2CCC3(O)CCC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@]23CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C52H66O5Si2/c1-49(2,3)58(45-22-12-8-13-23-45,46-24-14-9-15-25-46)56-39-42-21-20-35-51(53)36-34-43(38-55-37-41-30-32-44(54-7)33-31-41)52(42,51)40-57-59(50(4,5)6,47-26-16-10-17-27-47)48-28-18-11-19-29-48/h8-19,22-33,42-43,53H,20-21,34-40H2,1-7H3/t42-,43-,51?,52+/m1/s1
InChIKeyGAYOKUUXMJFHGY-IQVBYDFNSA-N
MW827.27 g/mol
LogP9.29
Rot. Bonds15

About (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 11274421) has the molecular formula C52H66O5Si2 and a molecular weight of 827.27 g/mol. Its IUPAC name is (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID11274421
Molecular FormulaC52H66O5Si2
Molecular Weight827.27 g/mol
Exact Mass826.44
IUPAC Name(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCOc1ccc(COC[C@H]2CCC3(O)CCC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@]23CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C52H66O5Si2/c1-49(2,3)58(45-22-12-8-13-23-45,46-24-14-9-15-25-46)56-39-42-21-20-35-51(53)36-34-43(38-55-37-41-30-32-44(54-7)33-31-41)52(42,51)40-57-59(50(4,5)6,47-26-16-10-17-27-47)48-28-18-11-19-29-48/h8-19,22-33,42-43,53H,20-21,34-40H2,1-7H3/t42-,43-,51?,52+/m1/s1
InChIKeyGAYOKUUXMJFHGY-IQVBYDFNSA-N
XLogP9.29
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.27
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
CID 102211158
[(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15443826
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630

Frequently Asked Questions

What is the IUPAC name of (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 11274421) is (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is COc1ccc(COC[C@H]2CCC3(O)CCC[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@]23CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is GAYOKUUXMJFHGY-IQVBYDFNSA-N. The full InChI is InChI=1S/C52H66O5Si2/c1-49(2,3)58(45-22-12-8-13-23-45,46-24-14-9-15-25-46)56-39-42-21-20-35-51(53)36-34-43(38-55-37-41-30-32-44(54-7)33-31-41)52(42,51)40-57-59(50(4,5)6,47-26-16-10-17-27-47)48-28-18-11-19-29-48/h8-19,22-33,42-43,53H,20-21,34-40H2,1-7H3/t42-,43-,51?,52+/m1/s1.
What are the key properties of (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 827.27 g/mol, XLogP of 9.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 11274421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).