(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid

C20H28O5 — CID 58360164

IUPAC(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
SMILESCOc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC/C=C\CCC(=O)O
InChIInChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-5-7-13-18(21)22)19(25-20)16-11-8-9-12-17(16)23-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14H2,1-3H3,(H,21,22)/b5-4-/t15-,19+/m1/s1
InChIKeyMMNQGBCEDLGANV-FDVMBTMHSA-N
MW348.44 g/mol
LogP4.34
Rot. Bonds8

About (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid

(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid (PubChem CID 58360164) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
PubChem CID58360164
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
SMILESCOc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC/C=C\CCC(=O)O
InChIInChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-5-7-13-18(21)22)19(25-20)16-11-8-9-12-17(16)23-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14H2,1-3H3,(H,21,22)/b5-4-/t15-,19+/m1/s1
InChIKeyMMNQGBCEDLGANV-FDVMBTMHSA-N
XLogP4.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
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)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid (CID 58360164) is (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid is COc1ccccc1[C@H]1OC(C)(C)OC[C@H]1CC/C=C\CCC(=O)O.
What is the InChIKey of (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid?
The InChIKey is MMNQGBCEDLGANV-FDVMBTMHSA-N. The full InChI is InChI=1S/C20H28O5/c1-20(2)24-14-15(10-6-4-5-7-13-18(21)22)19(25-20)16-11-8-9-12-17(16)23-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14H2,1-3H3,(H,21,22)/b5-4-/t15-,19+/m1/s1.
What are the key properties of (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid?
(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid has a molecular weight of 348.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid is sourced from PubChem (CID 58360164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).