(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C32H38O4Si — CID 67791991

IUPAC(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[Si](OCCc1cccc(CC2C(C(=O)O)C3CC[C@@H]2O3)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38O4Si/c1-32(2,3)37(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-20-19-23-11-10-12-24(21-23)22-27-28-17-18-29(36-28)30(27)31(33)34/h4-16,21,27-30H,17-20,22H2,1-3H3,(H,33,34)/t27?,28-,29?,30?/m0/s1
InChIKeyKNKMSJQWAQTNLN-WJKUOXBKSA-N
MW514.74 g/mol
LogP5.23
Rot. Bonds9

About (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67791991) has the molecular formula C32H38O4Si and a molecular weight of 514.74 g/mol. Its IUPAC name is (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67791991
Molecular FormulaC32H38O4Si
Molecular Weight514.74 g/mol
Exact Mass514.25
IUPAC Name(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[Si](OCCc1cccc(CC2C(C(=O)O)C3CC[C@@H]2O3)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38O4Si/c1-32(2,3)37(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-20-19-23-11-10-12-24(21-23)22-27-28-17-18-29(36-28)30(27)31(33)34/h4-16,21,27-30H,17-20,22H2,1-3H3,(H,33,34)/t27?,28-,29?,30?/m0/s1
InChIKeyKNKMSJQWAQTNLN-WJKUOXBKSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 22843177
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
4-(3-bromophenyl)butoxy-tert-butyl-diphenylsilane
CID 69439190
(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67743532
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
(2S,5S)-5-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11070201
tert-butyl-[2-[4-(2-hydroperoxypropan-2-yl)phenyl]ethoxy]-diphenylsilane
CID 88618126
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-cyclohexyl-2,3-dihydropyran-4-one
CID 53392022
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67791991) is (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[Si](OCCc1cccc(CC2C(C(=O)O)C3CC[C@@H]2O3)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KNKMSJQWAQTNLN-WJKUOXBKSA-N. The full InChI is InChI=1S/C32H38O4Si/c1-32(2,3)37(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-20-19-23-11-10-12-24(21-23)22-27-28-17-18-29(36-28)30(27)31(33)34/h4-16,21,27-30H,17-20,22H2,1-3H3,(H,33,34)/t27?,28-,29?,30?/m0/s1.
What are the key properties of (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 514.74 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67791991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).