(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol

C41H52O3Si2 — CID 11308251

IUPAC(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol
SMILESC[C@H]1C=C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O
InChIInChI=1S/C41H52O3Si2/c1-32-28-29-33(30-43-45(40(2,3)4,34-20-12-8-13-21-34)35-22-14-9-15-23-35)38(39(32)42)31-44-46(41(5,6)7,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-29,32-33,38-39,42H,30-31H2,1-7H3/t32-,33-,38+,39-/m0/s1
InChIKeyYHQIUCDBLZTKBB-VQDPUQOLSA-N
MW649.04 g/mol
LogP6.94
Rot. Bonds10

About (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol

(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol (PubChem CID 11308251) has the molecular formula C41H52O3Si2 and a molecular weight of 649.04 g/mol. Its IUPAC name is (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol
PubChem CID11308251
Molecular FormulaC41H52O3Si2
Molecular Weight649.04 g/mol
Exact Mass648.35
IUPAC Name(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol
SMILESC[C@H]1C=C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O
InChIInChI=1S/C41H52O3Si2/c1-32-28-29-33(30-43-45(40(2,3)4,34-20-12-8-13-21-34)35-22-14-9-15-23-35)38(39(32)42)31-44-46(41(5,6)7,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-29,32-33,38-39,42H,30-31H2,1-7H3/t32-,33-,38+,39-/m0/s1
InChIKeyYHQIUCDBLZTKBB-VQDPUQOLSA-N
XLogP6.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.04
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol (CID 11308251) is (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol is C[C@H]1C=C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O.
What is the InChIKey of (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol?
The InChIKey is YHQIUCDBLZTKBB-VQDPUQOLSA-N. The full InChI is InChI=1S/C41H52O3Si2/c1-32-28-29-33(30-43-45(40(2,3)4,34-20-12-8-13-21-34)35-22-14-9-15-23-35)38(39(32)42)31-44-46(41(5,6)7,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-29,32-33,38-39,42H,30-31H2,1-7H3/t32-,33-,38+,39-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol?
(1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol has a molecular weight of 649.04 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 11308251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).