(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol

C27H42O4Si — CID 66862256

IUPAC(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol
SMILESCOc1cc(C(O[Si](C)(C)C(C)(C)C)[C@H](CO)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C27H42O4Si/c1-20-24(29-5)17-23(18-25(20)30-6)26(31-32(7,8)27(2,3)4)22(19-28)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,26,28H,12,15-16,19H2,1-8H3/t22-,26?/m0/s1
InChIKeyPPXVXTRQJDQFSK-CHQVSRGASA-N
MW458.72 g/mol
LogP6.71
Rot. Bonds11

About (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol

(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol (PubChem CID 66862256) has the molecular formula C27H42O4Si and a molecular weight of 458.72 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol
PubChem CID66862256
Molecular FormulaC27H42O4Si
Molecular Weight458.72 g/mol
Exact Mass458.29
IUPAC Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol
SMILESCOc1cc(C(O[Si](C)(C)C(C)(C)C)[C@H](CO)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C27H42O4Si/c1-20-24(29-5)17-23(18-25(20)30-6)26(31-32(7,8)27(2,3)4)22(19-28)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,26,28H,12,15-16,19H2,1-8H3/t22-,26?/m0/s1
InChIKeyPPXVXTRQJDQFSK-CHQVSRGASA-N
XLogP6.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid
CID 66862232
2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid
CID 66861613
methyl 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoyl]amino]-3-oxobutanoate
CID 66861609
3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid
CID 66862235
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol
CID 169092232
1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid
CID 66862875
ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate
CID 67423038
1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid
CID 66862310
4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid
CID 66862572
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
CID 169092213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol?
The IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol (CID 66862256) is (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol.
What is the SMILES notation for (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol?
The canonical SMILES for (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol is COc1cc(C(O[Si](C)(C)C(C)(C)C)[C@H](CO)CCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol?
The InChIKey is PPXVXTRQJDQFSK-CHQVSRGASA-N. The full InChI is InChI=1S/C27H42O4Si/c1-20-24(29-5)17-23(18-25(20)30-6)26(31-32(7,8)27(2,3)4)22(19-28)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,26,28H,12,15-16,19H2,1-8H3/t22-,26?/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol?
(2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol has a molecular weight of 458.72 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentan-1-ol is sourced from PubChem (CID 66862256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).