(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one

C16H22O5 — CID 11055496

IUPAC(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one
SMILESCCCC#CC(=O)CC[C@]1(C)OC(=O)C(C)=C1OCOC
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(17)9-10-16(3)14(20-11-19-4)12(2)15(18)21-16/h5-6,9-11H2,1-4H3/t16-/m0/s1
InChIKeyPFYHCCWVEPTSJD-INIZCTEOSA-N
MW294.35 g/mol
LogP2.35
Rot. Bonds7

About (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one

(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one (PubChem CID 11055496) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one.

Molecular Properties

Compound Name(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one
PubChem CID11055496
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one
SMILESCCCC#CC(=O)CC[C@]1(C)OC(=O)C(C)=C1OCOC
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(17)9-10-16(3)14(20-11-19-4)12(2)15(18)21-16/h5-6,9-11H2,1-4H3/t16-/m0/s1
InChIKeyPFYHCCWVEPTSJD-INIZCTEOSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 15298158
4-(Methoxymethoxy)-3,5-dimethyl-5-(3-oxobutyl)furan-2-one
CID 10955730
3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal
CID 10911306
4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 11737960

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one?
The IUPAC name of (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one (CID 11055496) is (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one.
What is the SMILES notation for (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one?
The canonical SMILES for (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one is CCCC#CC(=O)CC[C@]1(C)OC(=O)C(C)=C1OCOC.
What is the InChIKey of (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one?
The InChIKey is PFYHCCWVEPTSJD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-6-7-8-13(17)9-10-16(3)14(20-11-19-4)12(2)15(18)21-16/h5-6,9-11H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one?
(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one has a molecular weight of 294.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one is sourced from PubChem (CID 11055496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).