7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid

C26H34O5 — CID 18610679

IUPAC7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid
SMILESCC1(C)OC[C@H](c2ccccc2OCc2ccccc2)[C@@H](CCCCCCC(=O)O)O1
InChIInChI=1S/C26H34O5/c1-26(2)30-19-22(24(31-26)16-8-3-4-9-17-25(27)28)21-14-10-11-15-23(21)29-18-20-12-6-5-7-13-20/h5-7,10-15,22,24H,3-4,8-9,16-19H2,1-2H3,(H,27,28)/t22-,24-/m1/s1
InChIKeyHBWBNSVXHRPYDO-ISKFKSNPSA-N
MW426.55 g/mol
LogP5.93
Rot. Bonds11

About 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid

7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid (PubChem CID 18610679) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid
PubChem CID18610679
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid
SMILESCC1(C)OC[C@H](c2ccccc2OCc2ccccc2)[C@@H](CCCCCCC(=O)O)O1
InChIInChI=1S/C26H34O5/c1-26(2)30-19-22(24(31-26)16-8-3-4-9-17-25(27)28)21-14-10-11-15-23(21)29-18-20-12-6-5-7-13-20/h5-7,10-15,22,24H,3-4,8-9,16-19H2,1-2H3,(H,27,28)/t22-,24-/m1/s1
InChIKeyHBWBNSVXHRPYDO-ISKFKSNPSA-N
XLogP5.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid (CID 18610679) is 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid is CC1(C)OC[C@H](c2ccccc2OCc2ccccc2)[C@@H](CCCCCCC(=O)O)O1.
What is the InChIKey of 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid?
The InChIKey is HBWBNSVXHRPYDO-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H34O5/c1-26(2)30-19-22(24(31-26)16-8-3-4-9-17-25(27)28)21-14-10-11-15-23(21)29-18-20-12-6-5-7-13-20/h5-7,10-15,22,24H,3-4,8-9,16-19H2,1-2H3,(H,27,28)/t22-,24-/m1/s1.
What are the key properties of 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid?
7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid has a molecular weight of 426.55 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyphenyl)-1,3-dioxan-4-yl]heptanoic acid is sourced from PubChem (CID 18610679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).