ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate

C29H34O5Si — CID 54371121

IUPACethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)CCc2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc2[C@@H]1O
InChIInChI=1S/C29H34O5Si/c1-5-33-27(31)29(32)20-19-23-24(26(29)30)17-12-18-25(23)34-35(28(2,3)4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-18,26,30,32H,5,19-20H2,1-4H3/t26-,29+/m0/s1
InChIKeyUTHBPDUXWLLPGP-LITSAYRRSA-N
MW490.67 g/mol
LogP3.90
Rot. Bonds6

About ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate

ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 54371121) has the molecular formula C29H34O5Si and a molecular weight of 490.67 g/mol. Its IUPAC name is ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID54371121
Molecular FormulaC29H34O5Si
Molecular Weight490.67 g/mol
Exact Mass490.22
IUPAC Nameethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)CCc2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc2[C@@H]1O
InChIInChI=1S/C29H34O5Si/c1-5-33-27(31)29(32)20-19-23-24(26(29)30)17-12-18-25(23)34-35(28(2,3)4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-18,26,30,32H,5,19-20H2,1-4H3/t26-,29+/m0/s1
InChIKeyUTHBPDUXWLLPGP-LITSAYRRSA-N
XLogP3.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 54371121) is ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate is CCOC(=O)[C@@]1(O)CCc2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc2[C@@H]1O.
What is the InChIKey of ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is UTHBPDUXWLLPGP-LITSAYRRSA-N. The full InChI is InChI=1S/C29H34O5Si/c1-5-33-27(31)29(32)20-19-23-24(26(29)30)17-12-18-25(23)34-35(28(2,3)4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-18,26,30,32H,5,19-20H2,1-4H3/t26-,29+/m0/s1.
What are the key properties of ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 490.67 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 54371121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).