(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol

C23H25ClO5 — CID 137410099

IUPAC(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC=Cc1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)CCO3)cc1
InChIInChI=1S/C23H25ClO5/c1-2-13-3-5-14(6-4-13)9-15-10-17(23-16(21(15)24)7-8-28-23)19-11-18(26)22(27)20(12-25)29-19/h2-6,10,18-20,22,25-27H,1,7-9,11-12H2/t18?,19?,20?,22-/m0/s1
InChIKeyGJZARYKQIJDOLV-JJECGNGTSA-N
MW416.90 g/mol
LogP3.05
Rot. Bonds5

About (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 137410099) has the molecular formula C23H25ClO5 and a molecular weight of 416.90 g/mol. Its IUPAC name is (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID137410099
Molecular FormulaC23H25ClO5
Molecular Weight416.90 g/mol
Exact Mass416.14
IUPAC Name(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC=Cc1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)CCO3)cc1
InChIInChI=1S/C23H25ClO5/c1-2-13-3-5-14(6-4-13)9-15-10-17(23-16(21(15)24)7-8-28-23)19-11-18(26)22(27)20(12-25)29-19/h2-6,10,18-20,22,25-27H,1,7-9,11-12H2/t18?,19?,20?,22-/m0/s1
InChIKeyGJZARYKQIJDOLV-JJECGNGTSA-N
XLogP3.05
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol (CID 137410099) is (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol is C=Cc1ccc(Cc2cc(C3CC(O)[C@H](O)C(CO)O3)c3c(c2Cl)CCO3)cc1.
What is the InChIKey of (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GJZARYKQIJDOLV-JJECGNGTSA-N. The full InChI is InChI=1S/C23H25ClO5/c1-2-13-3-5-14(6-4-13)9-15-10-17(23-16(21(15)24)7-8-28-23)19-11-18(26)22(27)20(12-25)29-19/h2-6,10,18-20,22,25-27H,1,7-9,11-12H2/t18?,19?,20?,22-/m0/s1.
What are the key properties of (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 416.90 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 137410099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).