(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C28H28O5 — CID 52932813

IUPAC(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2-c2ccccc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C28H28O5/c29-25-17-10-9-16-24(25)27-21(13-5-2-6-18-26(30)31)19-32-28(33-27)23-15-8-7-14-22(23)20-11-3-1-4-12-20/h1-5,7-12,14-17,21,27-29H,6,13,18-19H2,(H,30,31)/b5-2-/t21-,27+,28+/m1/s1
InChIKeyBNQNWVVMSITUTR-LMZCSDHJSA-N
MW444.53 g/mol
LogP6.27
Rot. Bonds8

About (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 52932813) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID52932813
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2-c2ccccc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C28H28O5/c29-25-17-10-9-16-24(25)27-21(13-5-2-6-18-26(30)31)19-32-28(33-27)23-15-8-7-14-22(23)20-11-3-1-4-12-20/h1-5,7-12,14-17,21,27-29H,6,13,18-19H2,(H,30,31)/b5-2-/t21-,27+,28+/m1/s1
InChIKeyBNQNWVVMSITUTR-LMZCSDHJSA-N
XLogP6.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 52932813) is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2-c2ccccc2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is BNQNWVVMSITUTR-LMZCSDHJSA-N. The full InChI is InChI=1S/C28H28O5/c29-25-17-10-9-16-24(25)27-21(13-5-2-6-18-26(30)31)19-32-28(33-27)23-15-8-7-14-22(23)20-11-3-1-4-12-20/h1-5,7-12,14-17,21,27-29H,6,13,18-19H2,(H,30,31)/b5-2-/t21-,27+,28+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 52932813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).