6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one

C19H28O5 — CID 10830694

IUPAC6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
SMILESC=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)C1=CCCC1
InChIInChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,17,21H,5,7-8,10H2,1-4,6H3
InChIKeyYFKYWWWVINFBRX-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.04
Rot. Bonds6

About 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one

6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one (PubChem CID 10830694) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one.

Molecular Properties

Compound Name6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
PubChem CID10830694
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
SMILESC=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)C1=CCCC1
InChIInChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,17,21H,5,7-8,10H2,1-4,6H3
InChIKeyYFKYWWWVINFBRX-UHFFFAOYSA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.04
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-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The IUPAC name of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one (CID 10830694) is 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one.
What is the SMILES notation for 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The canonical SMILES for 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one is C=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)C1=CCCC1.
What is the InChIKey of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The InChIKey is YFKYWWWVINFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,17,21H,5,7-8,10H2,1-4,6H3.
What are the key properties of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one has a molecular weight of 336.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one is sourced from PubChem (CID 10830694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).