tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

C22H24O5 — CID 162667505

IUPACtert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C22H24O5/c1-22(2,3)27-20(25)11-5-14-4-10-19-17(12-14)18(13-23)21(26-19)15-6-8-16(24)9-7-15/h4-12,18,21,23-24H,13H2,1-3H3/b11-5+/t18-,21+/m0/s1
InChIKeySPPWOJVBWXZXNU-XTVWSNQJSA-N
MW368.43 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 162667505) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
PubChem CID162667505
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nametert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C22H24O5/c1-22(2,3)27-20(25)11-5-14-4-10-19-17(12-14)18(13-23)21(26-19)15-6-8-16(24)9-7-15/h4-12,18,21,23-24H,13H2,1-3H3/b11-5+/t18-,21+/m0/s1
InChIKeySPPWOJVBWXZXNU-XTVWSNQJSA-N
XLogP3.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (CID 162667505) is tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2.
What is the InChIKey of tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is SPPWOJVBWXZXNU-XTVWSNQJSA-N. The full InChI is InChI=1S/C22H24O5/c1-22(2,3)27-20(25)11-5-14-4-10-19-17(12-14)18(13-23)21(26-19)15-6-8-16(24)9-7-15/h4-12,18,21,23-24H,13H2,1-3H3/b11-5+/t18-,21+/m0/s1.
What are the key properties of tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?
tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 162667505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).