(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one

C18H30O4 — CID 44614684

IUPAC(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
SMILESC[C@H](CCCCC[C@H]1C=CC(=O)O1)[C@@H](C)OC1CCCCO1
InChIInChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3/t14-,15-,16+,18?/m1/s1
InChIKeyIWDLLHOWBPGOSV-LTBNCBHWSA-N
MW310.43 g/mol
LogP3.99
Rot. Bonds9

About (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one

(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one (PubChem CID 44614684) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
PubChem CID44614684
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
SMILESC[C@H](CCCCC[C@H]1C=CC(=O)O1)[C@@H](C)OC1CCCCO1
InChIInChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3/t14-,15-,16+,18?/m1/s1
InChIKeyIWDLLHOWBPGOSV-LTBNCBHWSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one (CID 44614684) is (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one is C[C@H](CCCCC[C@H]1C=CC(=O)O1)[C@@H](C)OC1CCCCO1.
What is the InChIKey of (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The InChIKey is IWDLLHOWBPGOSV-LTBNCBHWSA-N. The full InChI is InChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3/t14-,15-,16+,18?/m1/s1.
What are the key properties of (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one has a molecular weight of 310.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one is sourced from PubChem (CID 44614684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).