1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone

C23H25ClO6 — CID 137410201

IUPAC1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H25ClO6/c1-12(26)14-4-2-13(3-5-14)8-15-9-17(16-6-7-29-23(16)21(15)24)19-10-18(27)22(28)20(11-25)30-19/h2-5,9,18-20,22,25,27-28H,6-8,10-11H2,1H3/t18?,19?,20?,22-/m0/s1
InChIKeyCFZQBWVXTQRSDO-JJECGNGTSA-N
MW432.90 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone

1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone (PubChem CID 137410201) has the molecular formula C23H25ClO6 and a molecular weight of 432.90 g/mol. Its IUPAC name is 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
PubChem CID137410201
Molecular FormulaC23H25ClO6
Molecular Weight432.90 g/mol
Exact Mass432.13
IUPAC Name1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H25ClO6/c1-12(26)14-4-2-13(3-5-14)8-15-9-17(16-6-7-29-23(16)21(15)24)19-10-18(27)22(28)20(11-25)30-19/h2-5,9,18-20,22,25,27-28H,6-8,10-11H2,1H3/t18?,19?,20?,22-/m0/s1
InChIKeyCFZQBWVXTQRSDO-JJECGNGTSA-N
XLogP2.61
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone (CID 137410201) is 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone?
The InChIKey is CFZQBWVXTQRSDO-JJECGNGTSA-N. The full InChI is InChI=1S/C23H25ClO6/c1-12(26)14-4-2-13(3-5-14)8-15-9-17(16-6-7-29-23(16)21(15)24)19-10-18(27)22(28)20(11-25)30-19/h2-5,9,18-20,22,25,27-28H,6-8,10-11H2,1H3/t18?,19?,20?,22-/m0/s1.
What are the key properties of 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone?
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone has a molecular weight of 432.90 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 137410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).