[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone

C23H26O5 — CID 637876

IUPAC[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
SMILESCC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1O[C@H](C(C)(C)O)C2
InChIInChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyCPSYTNBTYGUYDI-KRWDZBQOSA-N
MW382.46 g/mol
LogP3.91
Rot. Bonds5

About [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone

[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone (PubChem CID 637876) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
PubChem CID637876
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
SMILESCC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1O[C@H](C(C)(C)O)C2
InChIInChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyCPSYTNBTYGUYDI-KRWDZBQOSA-N
XLogP3.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone?
The IUPAC name of [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone (CID 637876) is [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone is CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1O[C@H](C(C)(C)O)C2.
What is the InChIKey of [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone?
The InChIKey is CPSYTNBTYGUYDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone?
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone has a molecular weight of 382.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone is sourced from PubChem (CID 637876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).