2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid

C20H26O5 — CID 121291444

IUPAC2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid
SMILESCC(C)[C@@H]1CC=C(C=O)C[C@H]1c1c(O)cc(C(C)(C)C(=O)O)cc1O
InChIInChI=1S/C20H26O5/c1-11(2)14-6-5-12(10-21)7-15(14)18-16(22)8-13(9-17(18)23)20(3,4)19(24)25/h5,8-11,14-15,22-23H,6-7H2,1-4H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyGBHRUYBCYTVLJD-LSDHHAIUSA-N
MW346.42 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid

2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid (PubChem CID 121291444) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid
PubChem CID121291444
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid
SMILESCC(C)[C@@H]1CC=C(C=O)C[C@H]1c1c(O)cc(C(C)(C)C(=O)O)cc1O
InChIInChI=1S/C20H26O5/c1-11(2)14-6-5-12(10-21)7-15(14)18-16(22)8-13(9-17(18)23)20(3,4)19(24)25/h5,8-11,14-15,22-23H,6-7H2,1-4H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyGBHRUYBCYTVLJD-LSDHHAIUSA-N
XLogP3.73
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid (CID 121291444) is 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid is CC(C)[C@@H]1CC=C(C=O)C[C@H]1c1c(O)cc(C(C)(C)C(=O)O)cc1O.
What is the InChIKey of 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is GBHRUYBCYTVLJD-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26O5/c1-11(2)14-6-5-12(10-21)7-15(14)18-16(22)8-13(9-17(18)23)20(3,4)19(24)25/h5,8-11,14-15,22-23H,6-7H2,1-4H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid?
2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 346.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,6S)-3-formyl-6-propan-2-ylcyclohex-3-en-1-yl]-3,5-dihydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 121291444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).