6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one

C17H26O5 — CID 10781271

IUPAC6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one
SMILESC=C(C)C1(O)C(=C)C(OC)=C(OC(C)C)C(OC(C)C)C1=O
InChIInChI=1S/C17H26O5/c1-9(2)17(19)12(7)13(20-8)14(21-10(3)4)15(16(17)18)22-11(5)6/h10-11,15,19H,1,7H2,2-6,8H3
InChIKeyOWMGGCTZMULNMB-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.51
Rot. Bonds6

About 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one

6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one (PubChem CID 10781271) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one.

Molecular Properties

Compound Name6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one
PubChem CID10781271
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one
SMILESC=C(C)C1(O)C(=C)C(OC)=C(OC(C)C)C(OC(C)C)C1=O
InChIInChI=1S/C17H26O5/c1-9(2)17(19)12(7)13(20-8)14(21-10(3)4)15(16(17)18)22-11(5)6/h10-11,15,19H,1,7H2,2-6,8H3
InChIKeyOWMGGCTZMULNMB-UHFFFAOYSA-N
XLogP2.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.51
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 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The IUPAC name of 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one (CID 10781271) is 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one.
What is the SMILES notation for 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The canonical SMILES for 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one is C=C(C)C1(O)C(=C)C(OC)=C(OC(C)C)C(OC(C)C)C1=O.
What is the InChIKey of 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The InChIKey is OWMGGCTZMULNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(2)17(19)12(7)13(20-8)14(21-10(3)4)15(16(17)18)22-11(5)6/h10-11,15,19H,1,7H2,2-6,8H3.
What are the key properties of 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one?
6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one is sourced from PubChem (CID 10781271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).