(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol

C24H48O4Si — CID 101202734

IUPAC(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol
SMILESCOCO[C@H]1[C@H](C)CC[C@H]([C@H](C)CO)[C@@]1(CC=C(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si/c1-18(2)13-14-24(16-28-29(9,10)23(5,6)7)21(20(4)15-25)12-11-19(3)22(24)27-17-26-8/h13,19-22,25H,11-12,14-17H2,1-10H3/t19-,20-,21-,22+,24-/m1/s1
InChIKeyQPBMLOPPIQEEGK-SWAMLEPWSA-N
MW428.73 g/mol
LogP6.01
Rot. Bonds10

About (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol

(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol (PubChem CID 101202734) has the molecular formula C24H48O4Si and a molecular weight of 428.73 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol
PubChem CID101202734
Molecular FormulaC24H48O4Si
Molecular Weight428.73 g/mol
Exact Mass428.33
IUPAC Name(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol
SMILESCOCO[C@H]1[C@H](C)CC[C@H]([C@H](C)CO)[C@@]1(CC=C(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si/c1-18(2)13-14-24(16-28-29(9,10)23(5,6)7)21(20(4)15-25)12-11-19(3)22(24)27-17-26-8/h13,19-22,25H,11-12,14-17H2,1-10H3/t19-,20-,21-,22+,24-/m1/s1
InChIKeyQPBMLOPPIQEEGK-SWAMLEPWSA-N
XLogP6.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol (CID 101202734) is (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol is COCO[C@H]1[C@H](C)CC[C@H]([C@H](C)CO)[C@@]1(CC=C(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol?
The InChIKey is QPBMLOPPIQEEGK-SWAMLEPWSA-N. The full InChI is InChI=1S/C24H48O4Si/c1-18(2)13-14-24(16-28-29(9,10)23(5,6)7)21(20(4)15-25)12-11-19(3)22(24)27-17-26-8/h13,19-22,25H,11-12,14-17H2,1-10H3/t19-,20-,21-,22+,24-/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol?
(2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol has a molecular weight of 428.73 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-4-methyl-2-(3-methylbut-2-enyl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 101202734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).