(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one

C17H22O4 — CID 132551970

IUPAC(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one
SMILESC=C(C#CC1=C[C@@H](O)[C@@H](OC)C(=O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-15,17-19H,3,5,7H2,1-2,4H3/t14-,15-,17-/m1/s1
InChIKeyRCJFBFLKNJWIDL-BFYDXBDKSA-N
MW290.36 g/mol
LogP1.54
Rot. Bonds4

About (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one

(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one (PubChem CID 132551970) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one
PubChem CID132551970
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one
SMILESC=C(C#CC1=C[C@@H](O)[C@@H](OC)C(=O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-15,17-19H,3,5,7H2,1-2,4H3/t14-,15-,17-/m1/s1
InChIKeyRCJFBFLKNJWIDL-BFYDXBDKSA-N
XLogP1.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one?
The IUPAC name of (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one (CID 132551970) is (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one.
What is the SMILES notation for (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one?
The canonical SMILES for (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one is C=C(C#CC1=C[C@@H](O)[C@@H](OC)C(=O)[C@@H]1O)CCC=C(C)C.
What is the InChIKey of (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one?
The InChIKey is RCJFBFLKNJWIDL-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-15,17-19H,3,5,7H2,1-2,4H3/t14-,15-,17-/m1/s1.
What are the key properties of (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one?
(2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one is sourced from PubChem (CID 132551970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).