(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

C18H26O6 — CID 139590831

IUPAC(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=CC(=O)[C@H](O)[C@@](O)(C/C=C(\C)C(=O)O)[C@@H]1O
InChIInChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23)/b8-7+,12-9+/t15-,16+,18-/m1/s1
InChIKeyKUKDHFMUSAZTFT-VUJWGYGCSA-N
MW338.40 g/mol
LogP1.51
Rot. Bonds8

About (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 139590831) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID139590831
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=CC(=O)[C@H](O)[C@@](O)(C/C=C(\C)C(=O)O)[C@@H]1O
InChIInChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23)/b8-7+,12-9+/t15-,16+,18-/m1/s1
InChIKeyKUKDHFMUSAZTFT-VUJWGYGCSA-N
XLogP1.51
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.51
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,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (CID 139590831) is (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=CC(=O)[C@H](O)[C@@](O)(C/C=C(\C)C(=O)O)[C@@H]1O.
What is the InChIKey of (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is KUKDHFMUSAZTFT-VUJWGYGCSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23)/b8-7+,12-9+/t15-,16+,18-/m1/s1.
What are the key properties of (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 338.40 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 139590831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).