(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

C19H28O6 — CID 25207984

IUPAC(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)C(=O)C[C@](O)(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-14-15(12-20)16(21)11-19(25,17(14)22)10-9-13(2)18(23)24/h7-9,17,20,22,25H,3-6,10-12H2,1-2H3,(H,23,24)/b8-7+,13-9+/t17-,19+/m0/s1
InChIKeyURCJGSIEVALIMC-SJCXCURWSA-N
MW352.43 g/mol
LogP1.90
Rot. Bonds9

About (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 25207984) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID25207984
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)C(=O)C[C@](O)(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-14-15(12-20)16(21)11-19(25,17(14)22)10-9-13(2)18(23)24/h7-9,17,20,22,25H,3-6,10-12H2,1-2H3,(H,23,24)/b8-7+,13-9+/t17-,19+/m0/s1
InChIKeyURCJGSIEVALIMC-SJCXCURWSA-N
XLogP1.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (CID 25207984) is (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=C(CO)C(=O)C[C@](O)(C/C=C(\C)C(=O)O)[C@H]1O.
What is the InChIKey of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is URCJGSIEVALIMC-SJCXCURWSA-N. The full InChI is InChI=1S/C19H28O6/c1-3-4-5-6-7-8-14-15(12-20)16(21)11-19(25,17(14)22)10-9-13(2)18(23)24/h7-9,17,20,22,25H,3-6,10-12H2,1-2H3,(H,23,24)/b8-7+,13-9+/t17-,19+/m0/s1.
What are the key properties of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 25207984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).