8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid

C20H28O5 — CID 54181131

IUPAC8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
SMILESCC1(C)OC[C@@H](CC=CCCCCC(=O)O)[C@@H](c2ccccc2O)O1
InChIInChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-3-5-7-13-18(22)23)19(25-20)16-11-8-9-12-17(16)21/h4,6,8-9,11-12,15,19,21H,3,5,7,10,13-14H2,1-2H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyPBWHYKVUSHGGGV-BEFAXECRSA-N
MW348.44 g/mol
LogP4.42
Rot. Bonds8

About 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid

8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid (PubChem CID 54181131) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid.

Molecular Properties

Compound Name8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
PubChem CID54181131
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
SMILESCC1(C)OC[C@@H](CC=CCCCCC(=O)O)[C@@H](c2ccccc2O)O1
InChIInChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-3-5-7-13-18(22)23)19(25-20)16-11-8-9-12-17(16)21/h4,6,8-9,11-12,15,19,21H,3,5,7,10,13-14H2,1-2H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyPBWHYKVUSHGGGV-BEFAXECRSA-N
XLogP4.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 10246279
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54038000
7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
CID 54366447
(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
CID 58360164
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
CID 54352066
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813

Frequently Asked Questions

What is the IUPAC name of 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The IUPAC name of 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid (CID 54181131) is 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid.
What is the SMILES notation for 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The canonical SMILES for 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid is CC1(C)OC[C@@H](CC=CCCCCC(=O)O)[C@@H](c2ccccc2O)O1.
What is the InChIKey of 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The InChIKey is PBWHYKVUSHGGGV-BEFAXECRSA-N. The full InChI is InChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-3-5-7-13-18(22)23)19(25-20)16-11-8-9-12-17(16)21/h4,6,8-9,11-12,15,19,21H,3,5,7,10,13-14H2,1-2H3,(H,22,23)/t15-,19+/m1/s1.
What are the key properties of 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid has a molecular weight of 348.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid is sourced from PubChem (CID 54181131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).