(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one

C23H34O5 — CID 139589780

IUPAC(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one
SMILESCOC1=C[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O
InChIInChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyFHZXTBYGLVPEAT-VAXJKGLHSA-N
MW390.52 g/mol
LogP4.12
Rot. Bonds8

About (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one

(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one (PubChem CID 139589780) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one
PubChem CID139589780
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one
SMILESCOC1=C[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O
InChIInChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyFHZXTBYGLVPEAT-VAXJKGLHSA-N
XLogP4.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one (CID 139589780) is (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one is COC1=C[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O.
What is the InChIKey of (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one?
The InChIKey is FHZXTBYGLVPEAT-VAXJKGLHSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one?
(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one has a molecular weight of 390.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one is sourced from PubChem (CID 139589780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).