(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid

C15H22O6 — CID 90670778

IUPAC(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid
SMILESCOC1=C(O)[C@H](C)[C@@H](CC/C(C)=C/CC(=O)O)[C@@H](O)C1=O
InChIInChI=1S/C15H22O6/c1-8(5-7-11(16)17)4-6-10-9(2)12(18)15(21-3)14(20)13(10)19/h5,9-10,13,18-19H,4,6-7H2,1-3H3,(H,16,17)/b8-5+/t9-,10-,13-/m1/s1
InChIKeyQXQXWYVNWULOFL-AWGWZKFLSA-N
MW298.34 g/mol
LogP1.80
Rot. Bonds6

About (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid

(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid (PubChem CID 90670778) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid
PubChem CID90670778
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid
SMILESCOC1=C(O)[C@H](C)[C@@H](CC/C(C)=C/CC(=O)O)[C@@H](O)C1=O
InChIInChI=1S/C15H22O6/c1-8(5-7-11(16)17)4-6-10-9(2)12(18)15(21-3)14(20)13(10)19/h5,9-10,13,18-19H,4,6-7H2,1-3H3,(H,16,17)/b8-5+/t9-,10-,13-/m1/s1
InChIKeyQXQXWYVNWULOFL-AWGWZKFLSA-N
XLogP1.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid?
The IUPAC name of (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid (CID 90670778) is (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid.
What is the SMILES notation for (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid?
The canonical SMILES for (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid is COC1=C(O)[C@H](C)[C@@H](CC/C(C)=C/CC(=O)O)[C@@H](O)C1=O.
What is the InChIKey of (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid?
The InChIKey is QXQXWYVNWULOFL-AWGWZKFLSA-N. The full InChI is InChI=1S/C15H22O6/c1-8(5-7-11(16)17)4-6-10-9(2)12(18)15(21-3)14(20)13(10)19/h5,9-10,13,18-19H,4,6-7H2,1-3H3,(H,16,17)/b8-5+/t9-,10-,13-/m1/s1.
What are the key properties of (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid?
(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid is sourced from PubChem (CID 90670778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).