ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate

C27H38O3Si — CID 11774994

IUPACethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-6-29-26(28)18-17-21(2)25-19-22(25)20-30-31(27(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25H,6,17-20H2,1-5H3/t21-,22-,25+/m0/s1
InChIKeyKAFBICHGKRRCBH-WRALFONMSA-N
MW438.68 g/mol
LogP5.18
Rot. Bonds10

About ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate

ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate (PubChem CID 11774994) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
PubChem CID11774994
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Nameethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-6-29-26(28)18-17-21(2)25-19-22(25)20-30-31(27(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25H,6,17-20H2,1-5H3/t21-,22-,25+/m0/s1
InChIKeyKAFBICHGKRRCBH-WRALFONMSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The IUPAC name of ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate (CID 11774994) is ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate.
What is the SMILES notation for ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The canonical SMILES for ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate is CCOC(=O)CC[C@H](C)[C@H]1C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The InChIKey is KAFBICHGKRRCBH-WRALFONMSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-6-29-26(28)18-17-21(2)25-19-22(25)20-30-31(27(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25H,6,17-20H2,1-5H3/t21-,22-,25+/m0/s1.
What are the key properties of ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate has a molecular weight of 438.68 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate is sourced from PubChem (CID 11774994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).