[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate

C18H26O5 — CID 71020807

IUPAC[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
SMILESCCCCOC[C@H]1OC(OC)C[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C18H26O5/c1-3-4-10-21-13-16-15(11-17(20-2)23-16)12-22-18(19)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyCRKMQXQWSXNLAO-YNPPLXCJSA-N
MW322.40 g/mol
LogP3.04
Rot. Bonds9

About [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate

[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate (PubChem CID 71020807) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
PubChem CID71020807
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
SMILESCCCCOC[C@H]1OC(OC)C[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C18H26O5/c1-3-4-10-21-13-16-15(11-17(20-2)23-16)12-22-18(19)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyCRKMQXQWSXNLAO-YNPPLXCJSA-N
XLogP3.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
CID 171770465
[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
CID 14840714
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
CID 88570343
(111C)butyl benzoate
CID 11994383
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
CID 15835070
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate (CID 71020807) is [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate is CCCCOC[C@H]1OC(OC)C[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate?
The InChIKey is CRKMQXQWSXNLAO-YNPPLXCJSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-4-10-21-13-16-15(11-17(20-2)23-16)12-22-18(19)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16-,17?/m1/s1.
What are the key properties of [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate?
[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate has a molecular weight of 322.40 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate is sourced from PubChem (CID 71020807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).