methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate

C12H22O4 — CID 10704638

IUPACmethyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate
SMILESCCCCC[C@@H]1OC(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-10-9(12(13)15-3)8-11(14-2)16-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m1/s1
InChIKeyULNSIGPQBAWMRS-JKIOLJMWSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds6

About methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate

methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate (PubChem CID 10704638) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate
PubChem CID10704638
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate
SMILESCCCCC[C@@H]1OC(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-10-9(12(13)15-3)8-11(14-2)16-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m1/s1
InChIKeyULNSIGPQBAWMRS-JKIOLJMWSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl) octanoate
CID 455290
Diethyl tetrahydrofurfurylmalonate
CID 3015896
1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
(2R,3S,5S)-2-(2-carboxyethyl)-5-propyloxolane-3-carboxylic acid
CID 137659823
(3R,4S,5R)-4,5-dihydroxy-3-tetradecyloxolan-2-one
CID 145965863
Plakortether F
CID 10017813
Plakortether G
CID 11779697
(2S,3R)-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10465390
Diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
CID 25179163
(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid
CID 139246944

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate (CID 10704638) is methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate is CCCCC[C@@H]1OC(OC)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate?
The InChIKey is ULNSIGPQBAWMRS-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-10-9(12(13)15-3)8-11(14-2)16-10/h9-11H,4-8H2,1-3H3/t9-,10+,11?/m1/s1.
What are the key properties of methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate?
methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate is sourced from PubChem (CID 10704638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).