[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate

C23H30O6 — CID 137357642

IUPAC[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
SMILESC#CCO[C@H]1[C@H](OC)O[C@H](COC(=O)c2ccccc2)[C@H]1OCC1CCCCC1
InChIInChI=1S/C23H30O6/c1-3-14-26-21-20(27-15-17-10-6-4-7-11-17)19(29-23(21)25-2)16-28-22(24)18-12-8-5-9-13-18/h1,5,8-9,12-13,17,19-21,23H,4,6-7,10-11,14-16H2,2H3/t19-,20-,21-,23-/m1/s1
InChIKeyMWTRQQSFKWEQFQ-YYTDSSBASA-N
MW402.49 g/mol
LogP3.20
Rot. Bonds9

About [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate (PubChem CID 137357642) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
PubChem CID137357642
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
SMILESC#CCO[C@H]1[C@H](OC)O[C@H](COC(=O)c2ccccc2)[C@H]1OCC1CCCCC1
InChIInChI=1S/C23H30O6/c1-3-14-26-21-20(27-15-17-10-6-4-7-11-17)19(29-23(21)25-2)16-28-22(24)18-12-8-5-9-13-18/h1,5,8-9,12-13,17,19-21,23H,4,6-7,10-11,14-16H2,2H3/t19-,20-,21-,23-/m1/s1
InChIKeyMWTRQQSFKWEQFQ-YYTDSSBASA-N
XLogP3.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate
CID 134169582
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate (CID 137357642) is [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate is C#CCO[C@H]1[C@H](OC)O[C@H](COC(=O)c2ccccc2)[C@H]1OCC1CCCCC1.
What is the InChIKey of [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?
The InChIKey is MWTRQQSFKWEQFQ-YYTDSSBASA-N. The full InChI is InChI=1S/C23H30O6/c1-3-14-26-21-20(27-15-17-10-6-4-7-11-17)19(29-23(21)25-2)16-28-22(24)18-12-8-5-9-13-18/h1,5,8-9,12-13,17,19-21,23H,4,6-7,10-11,14-16H2,2H3/t19-,20-,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate has a molecular weight of 402.49 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-(cyclohexylmethoxy)-5-methoxy-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).