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

C21H30O5 — CID 54038000

IUPAC8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
SMILESCOc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC=CCCCCC(=O)O
InChIInChI=1S/C21H30O5/c1-21(2)25-15-16(11-7-5-4-6-8-14-19(22)23)20(26-21)17-12-9-10-13-18(17)24-3/h5,7,9-10,12-13,16,20H,4,6,8,11,14-15H2,1-3H3,(H,22,23)/t16-,20+/m1/s1
InChIKeyLKIJUXYFYWQTMR-UZLBHIALSA-N
MW362.47 g/mol
LogP4.73
Rot. Bonds9

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

8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid (PubChem CID 54038000) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid.

Molecular Properties

Compound Name8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
PubChem CID54038000
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
SMILESCOc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC=CCCCCC(=O)O
InChIInChI=1S/C21H30O5/c1-21(2)25-15-16(11-7-5-4-6-8-14-19(22)23)20(26-21)17-12-9-10-13-18(17)24-3/h5,7,9-10,12-13,16,20H,4,6,8,11,14-15H2,1-3H3,(H,22,23)/t16-,20+/m1/s1
InChIKeyLKIJUXYFYWQTMR-UZLBHIALSA-N
XLogP4.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The IUPAC name of 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid (CID 54038000) is 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid.
What is the SMILES notation for 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The canonical SMILES for 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid is COc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC=CCCCCC(=O)O.
What is the InChIKey of 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
The InChIKey is LKIJUXYFYWQTMR-UZLBHIALSA-N. The full InChI is InChI=1S/C21H30O5/c1-21(2)25-15-16(11-7-5-4-6-8-14-19(22)23)20(26-21)17-12-9-10-13-18(17)24-3/h5,7,9-10,12-13,16,20H,4,6,8,11,14-15H2,1-3H3,(H,22,23)/t16-,20+/m1/s1.
What are the key properties of 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid?
8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid is sourced from PubChem (CID 54038000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).