2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one

C16H24O3 — CID 162649933

IUPAC2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
SMILESCOC1C=C(CC[C@]2(C)C(C)=CCC[C@H]2C)C(=O)O1
InChIInChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(18-4)19-15(13)17/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?,16-/m1/s1
InChIKeyWKZFITLESSKPNQ-QXDOLYAVSA-N
MW264.36 g/mol
LogP3.60
Rot. Bonds4

About 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one

2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one (PubChem CID 162649933) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
PubChem CID162649933
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
SMILESCOC1C=C(CC[C@]2(C)C(C)=CCC[C@H]2C)C(=O)O1
InChIInChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(18-4)19-15(13)17/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?,16-/m1/s1
InChIKeyWKZFITLESSKPNQ-QXDOLYAVSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one (CID 162649933) is 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one is COC1C=C(CC[C@]2(C)C(C)=CCC[C@H]2C)C(=O)O1.
What is the InChIKey of 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is WKZFITLESSKPNQ-QXDOLYAVSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(18-4)19-15(13)17/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?,16-/m1/s1.
What are the key properties of 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 264.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 162649933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).