3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid

C33H42O5Si — CID 18944151

IUPAC3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
SMILESCC1(C)OCC(Cc2ccccc2CCC(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H42O5Si/c1-32(2,3)39(28-16-8-6-9-17-28,29-18-10-7-11-19-29)37-24-30-27(23-36-33(4,5)38-30)22-26-15-13-12-14-25(26)20-21-31(34)35/h6-19,27,30H,20-24H2,1-5H3,(H,34,35)
InChIKeyHQFSLZPMRHTRPN-UHFFFAOYSA-N
MW546.78 g/mol
LogP5.59
Rot. Bonds10

About 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid

3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid (PubChem CID 18944151) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
PubChem CID18944151
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Name3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
SMILESCC1(C)OCC(Cc2ccccc2CCC(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H42O5Si/c1-32(2,3)39(28-16-8-6-9-17-28,29-18-10-7-11-19-29)37-24-30-27(23-36-33(4,5)38-30)22-26-15-13-12-14-25(26)20-21-31(34)35/h6-19,27,30H,20-24H2,1-5H3,(H,34,35)
InChIKeyHQFSLZPMRHTRPN-UHFFFAOYSA-N
XLogP5.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 55.59
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

tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
CID 91262253
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
CID 10626460
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate
CID 10699736
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid (CID 18944151) is 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid is CC1(C)OCC(Cc2ccccc2CCC(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The InChIKey is HQFSLZPMRHTRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-32(2,3)39(28-16-8-6-9-17-28,29-18-10-7-11-19-29)37-24-30-27(23-36-33(4,5)38-30)22-26-15-13-12-14-25(26)20-21-31(34)35/h6-19,27,30H,20-24H2,1-5H3,(H,34,35).
What are the key properties of 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 546.78 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18944151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).