(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid

C28H42O5Si — CID 66862880

IUPAC(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)CC(=O)O)cc(OC)c1C
InChIInChI=1S/C28H42O5Si/c1-20-24(31-5)17-23(18-25(20)32-6)27(33-34(7,8)28(2,3)4)22(19-26(29)30)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,27H,12,15-16,19H2,1-8H3,(H,29,30)/t22-,27-/m0/s1
InChIKeyJADJWDSAGXCLDY-CUNXSJBXSA-N
MW486.73 g/mol
LogP7.19
Rot. Bonds12

About (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid

(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid (PubChem CID 66862880) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
PubChem CID66862880
Molecular FormulaC28H42O5Si
Molecular Weight486.73 g/mol
Exact Mass486.28
IUPAC Name(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)CC(=O)O)cc(OC)c1C
InChIInChI=1S/C28H42O5Si/c1-20-24(31-5)17-23(18-25(20)32-6)27(33-34(7,8)28(2,3)4)22(19-26(29)30)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,27H,12,15-16,19H2,1-8H3,(H,29,30)/t22-,27-/m0/s1
InChIKeyJADJWDSAGXCLDY-CUNXSJBXSA-N
XLogP7.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid?
The IUPAC name of (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid (CID 66862880) is (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid.
What is the SMILES notation for (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid?
The canonical SMILES for (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)CC(=O)O)cc(OC)c1C.
What is the InChIKey of (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid?
The InChIKey is JADJWDSAGXCLDY-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-20-24(31-5)17-23(18-25(20)32-6)27(33-34(7,8)28(2,3)4)22(19-26(29)30)16-12-15-21-13-10-9-11-14-21/h9-11,13-14,17-18,22,27H,12,15-16,19H2,1-8H3,(H,29,30)/t22-,27-/m0/s1.
What are the key properties of (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid?
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid has a molecular weight of 486.73 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid is sourced from PubChem (CID 66862880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).