2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid

C26H30O8 — CID 58160464

IUPAC2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid
SMILESC=CC[C@@H]1OC(C)(C)OC1[C@@H](COC(=O)c1ccccc1C(=O)O)OCc1ccc(OC)cc1
InChIInChI=1S/C26H30O8/c1-5-8-21-23(34-26(2,3)33-21)22(31-15-17-11-13-18(30-4)14-12-17)16-32-25(29)20-10-7-6-9-19(20)24(27)28/h5-7,9-14,21-23H,1,8,15-16H2,2-4H3,(H,27,28)/t21-,22+,23?/m0/s1
InChIKeyAFJXQBCOQCWIBR-ZVTBYLAHSA-N
MW470.52 g/mol
LogP4.23
Rot. Bonds11

About 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid

2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid (PubChem CID 58160464) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid
PubChem CID58160464
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid
SMILESC=CC[C@@H]1OC(C)(C)OC1[C@@H](COC(=O)c1ccccc1C(=O)O)OCc1ccc(OC)cc1
InChIInChI=1S/C26H30O8/c1-5-8-21-23(34-26(2,3)33-21)22(31-15-17-11-13-18(30-4)14-12-17)16-32-25(29)20-10-7-6-9-19(20)24(27)28/h5-7,9-14,21-23H,1,8,15-16H2,2-4H3,(H,27,28)/t21-,22+,23?/m0/s1
InChIKeyAFJXQBCOQCWIBR-ZVTBYLAHSA-N
XLogP4.23
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid?
The IUPAC name of 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid (CID 58160464) is 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid is C=CC[C@@H]1OC(C)(C)OC1[C@@H](COC(=O)c1ccccc1C(=O)O)OCc1ccc(OC)cc1.
What is the InChIKey of 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid?
The InChIKey is AFJXQBCOQCWIBR-ZVTBYLAHSA-N. The full InChI is InChI=1S/C26H30O8/c1-5-8-21-23(34-26(2,3)33-21)22(31-15-17-11-13-18(30-4)14-12-17)16-32-25(29)20-10-7-6-9-19(20)24(27)28/h5-7,9-14,21-23H,1,8,15-16H2,2-4H3,(H,27,28)/t21-,22+,23?/m0/s1.
What are the key properties of 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid?
2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid has a molecular weight of 470.52 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid is sourced from PubChem (CID 58160464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).