7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid

C19H26O4S — CID 54366447

IUPAC7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
SMILESCC1(C)O[C@@H](c2ccccc2O)[C@@H](CC=CCCCC(=O)O)CS1
InChIInChI=1S/C19H26O4S/c1-19(2)23-18(15-10-7-8-11-16(15)20)14(13-24-19)9-5-3-4-6-12-17(21)22/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyUQCWZXSXFVWKDR-KBXCAEBGSA-N
MW350.48 g/mol
LogP4.75
Rot. Bonds7

About 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid

7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid (PubChem CID 54366447) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
PubChem CID54366447
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
SMILESCC1(C)O[C@@H](c2ccccc2O)[C@@H](CC=CCCCC(=O)O)CS1
InChIInChI=1S/C19H26O4S/c1-19(2)23-18(15-10-7-8-11-16(15)20)14(13-24-19)9-5-3-4-6-12-17(21)22/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyUQCWZXSXFVWKDR-KBXCAEBGSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.75
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 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-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
8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54181131
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54038000
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 75965547
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915

Frequently Asked Questions

What is the IUPAC name of 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid (CID 54366447) is 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid is CC1(C)O[C@@H](c2ccccc2O)[C@@H](CC=CCCCC(=O)O)CS1.
What is the InChIKey of 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid?
The InChIKey is UQCWZXSXFVWKDR-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H26O4S/c1-19(2)23-18(15-10-7-8-11-16(15)20)14(13-24-19)9-5-3-4-6-12-17(21)22/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/t14-,18+/m0/s1.
What are the key properties of 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid?
7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid has a molecular weight of 350.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid is sourced from PubChem (CID 54366447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).