[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate

C26H34O9 — CID 6613742

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate
SMILESC=CC[C@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC=C)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O9/c1-6-11-16(3)23(28)34-21-20(33-25(30)18-13-9-8-10-14-18)19(15-27)32-26(31-5)22(21)35-24(29)17(4)12-7-2/h6-10,13-14,16-17,19-22,26-27H,1-2,11-12,15H2,3-5H3/t16-,17-,19+,20+,21-,22+,26-/m0/s1
InChIKeyDSVZNMNMXRPYFR-KMGNMMDSSA-N
MW490.55 g/mol
LogP2.82
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate (PubChem CID 6613742) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate
PubChem CID6613742
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate
SMILESC=CC[C@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC=C)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O9/c1-6-11-16(3)23(28)34-21-20(33-25(30)18-13-9-8-10-14-18)19(15-27)32-26(31-5)22(21)35-24(29)17(4)12-7-2/h6-10,13-14,16-17,19-22,26-27H,1-2,11-12,15H2,3-5H3/t16-,17-,19+,20+,21-,22+,26-/m0/s1
InChIKeyDSVZNMNMXRPYFR-KMGNMMDSSA-N
XLogP2.82
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate
CID 6613680
[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 6613811
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate (CID 6613742) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate is C=CC[C@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC=C)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate?
The InChIKey is DSVZNMNMXRPYFR-KMGNMMDSSA-N. The full InChI is InChI=1S/C26H34O9/c1-6-11-16(3)23(28)34-21-20(33-25(30)18-13-9-8-10-14-18)19(15-27)32-26(31-5)22(21)35-24(29)17(4)12-7-2/h6-10,13-14,16-17,19-22,26-27H,1-2,11-12,15H2,3-5H3/t16-,17-,19+,20+,21-,22+,26-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate has a molecular weight of 490.55 g/mol, XLogP of 2.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate is sourced from PubChem (CID 6613742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).