[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate

C26H38O6 — CID 134271227

IUPAC[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C[C@H]2C[C@H](C)C(=O)O2)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O6/c1-15(9-8-10-16(2)13-21-14-17(3)26(29)32-21)11-12-22-18(4)23(28)19(5)24(30-7)25(22)31-20(6)27/h10-11,17-18,21-22,25H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18+,21-,22+,25+/m0/s1
InChIKeySQAJJMLFXQZPLL-CSJXFIRZSA-N
MW446.58 g/mol
LogP5.08
Rot. Bonds9

About [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate

[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 134271227) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID134271227
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C[C@H]2C[C@H](C)C(=O)O2)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O6/c1-15(9-8-10-16(2)13-21-14-17(3)26(29)32-21)11-12-22-18(4)23(28)19(5)24(30-7)25(22)31-20(6)27/h10-11,17-18,21-22,25H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18+,21-,22+,25+/m0/s1
InChIKeySQAJJMLFXQZPLL-CSJXFIRZSA-N
XLogP5.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate (CID 134271227) is [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate is COC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C[C@H]2C[C@H](C)C(=O)O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is SQAJJMLFXQZPLL-CSJXFIRZSA-N. The full InChI is InChI=1S/C26H38O6/c1-15(9-8-10-16(2)13-21-14-17(3)26(29)32-21)11-12-22-18(4)23(28)19(5)24(30-7)25(22)31-20(6)27/h10-11,17-18,21-22,25H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18+,21-,22+,25+/m0/s1.
What are the key properties of [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate?
[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 446.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 134271227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).