(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid

C22H34O6 — CID 72704676

IUPAC(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid
SMILESCO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCCC(C)C(=O)O)C1=O
InChIInChI=1S/C22H34O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,11,16,18-19,23-24H,5-6,8-10,12-13H2,1-4H3,(H,26,27)/b14-7+,15-11+/t16?,18-,19+/m0/s1
InChIKeyXWHPUGPMFIXLGT-ABZLCCRESA-N
MW394.51 g/mol
LogP4.10
Rot. Bonds11

About (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid

(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid (PubChem CID 72704676) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid.

Molecular Properties

Compound Name(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid
PubChem CID72704676
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid
SMILESCO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCCC(C)C(=O)O)C1=O
InChIInChI=1S/C22H34O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,11,16,18-19,23-24H,5-6,8-10,12-13H2,1-4H3,(H,26,27)/b14-7+,15-11+/t16?,18-,19+/m0/s1
InChIKeyXWHPUGPMFIXLGT-ABZLCCRESA-N
XLogP4.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid?
The IUPAC name of (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid (CID 72704676) is (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid.
What is the SMILES notation for (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid?
The canonical SMILES for (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid is CO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCCC(C)C(=O)O)C1=O.
What is the InChIKey of (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid?
The InChIKey is XWHPUGPMFIXLGT-ABZLCCRESA-N. The full InChI is InChI=1S/C22H34O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,11,16,18-19,23-24H,5-6,8-10,12-13H2,1-4H3,(H,26,27)/b14-7+,15-11+/t16?,18-,19+/m0/s1.
What are the key properties of (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid?
(6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-6,10-dienoic acid is sourced from PubChem (CID 72704676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).