3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one

C17H30O5 — CID 10979957

IUPAC3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one
SMILESCCCCCC[C@](C)(O)[C@H](O)C1=CC(OC)(C(C)C)OC1=O
InChIInChI=1S/C17H30O5/c1-6-7-8-9-10-16(4,20)14(18)13-11-17(21-5,12(2)3)22-15(13)19/h11-12,14,18,20H,6-10H2,1-5H3/t14-,16+,17?/m1/s1
InChIKeyKOEPLFIMZUIYHR-UMFITKPXSA-N
MW314.42 g/mol
LogP2.55
Rot. Bonds9

About 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one

3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one (PubChem CID 10979957) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one
PubChem CID10979957
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one
SMILESCCCCCC[C@](C)(O)[C@H](O)C1=CC(OC)(C(C)C)OC1=O
InChIInChI=1S/C17H30O5/c1-6-7-8-9-10-16(4,20)14(18)13-11-17(21-5,12(2)3)22-15(13)19/h11-12,14,18,20H,6-10H2,1-5H3/t14-,16+,17?/m1/s1
InChIKeyKOEPLFIMZUIYHR-UMFITKPXSA-N
XLogP2.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-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 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one?
The IUPAC name of 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one (CID 10979957) is 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one.
What is the SMILES notation for 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one?
The canonical SMILES for 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one is CCCCCC[C@](C)(O)[C@H](O)C1=CC(OC)(C(C)C)OC1=O.
What is the InChIKey of 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one?
The InChIKey is KOEPLFIMZUIYHR-UMFITKPXSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-7-8-9-10-16(4,20)14(18)13-11-17(21-5,12(2)3)22-15(13)19/h11-12,14,18,20H,6-10H2,1-5H3/t14-,16+,17?/m1/s1.
What are the key properties of 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one?
3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one has a molecular weight of 314.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1,2-dihydroxy-2-methyloctyl]-5-methoxy-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 10979957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).