(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid

C19H26O4 — CID 121291455

IUPAC(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid
SMILESCC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc([C@H](C)C(=O)O)cc2O)C1
InChIInChI=1S/C19H26O4/c1-10(2)14-6-5-11(3)7-15(14)18-16(20)8-13(9-17(18)21)12(4)19(22)23/h5,8-10,12,14-15,20-21H,6-7H2,1-4H3,(H,22,23)/t12-,14-,15+/m0/s1
InChIKeyIBYIUWLFKJHJJC-AEGPPILISA-N
MW318.41 g/mol
LogP4.38
Rot. Bonds4

About (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid

(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid (PubChem CID 121291455) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid
PubChem CID121291455
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid
SMILESCC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc([C@H](C)C(=O)O)cc2O)C1
InChIInChI=1S/C19H26O4/c1-10(2)14-6-5-11(3)7-15(14)18-16(20)8-13(9-17(18)21)12(4)19(22)23/h5,8-10,12,14-15,20-21H,6-7H2,1-4H3,(H,22,23)/t12-,14-,15+/m0/s1
InChIKeyIBYIUWLFKJHJJC-AEGPPILISA-N
XLogP4.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid (CID 121291455) is (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid is CC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc([C@H](C)C(=O)O)cc2O)C1.
What is the InChIKey of (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid?
The InChIKey is IBYIUWLFKJHJJC-AEGPPILISA-N. The full InChI is InChI=1S/C19H26O4/c1-10(2)14-6-5-11(3)7-15(14)18-16(20)8-13(9-17(18)21)12(4)19(22)23/h5,8-10,12,14-15,20-21H,6-7H2,1-4H3,(H,22,23)/t12-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid?
(2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 121291455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).