[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate

C25H33NO9 — CID 6613680

IUPAC[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate
SMILESC=CCCC(=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)Nc1ccccc1
InChIInChI=1S/C25H33NO9/c1-5-7-14-19(28)33-21-20(35-25(30)26-17-12-9-8-10-13-17)18(15-27)32-24(31-4)22(21)34-23(29)16(3)11-6-2/h5-6,8-10,12-13,16,18,20-22,24,27H,1-2,7,11,14-15H2,3-4H3,(H,26,30)/t16-,18+,20+,21-,22+,24-/m0/s1
InChIKeyAESPZLYORNQNHF-DYMFUQPJSA-N
MW491.54 g/mol
LogP2.97
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate

[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate (PubChem CID 6613680) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate
PubChem CID6613680
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate
SMILESC=CCCC(=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)Nc1ccccc1
InChIInChI=1S/C25H33NO9/c1-5-7-14-19(28)33-21-20(35-25(30)26-17-12-9-8-10-13-17)18(15-27)32-24(31-4)22(21)34-23(29)16(3)11-6-2/h5-6,8-10,12-13,16,18,20-22,24,27H,1-2,7,11,14-15H2,3-4H3,(H,26,30)/t16-,18+,20+,21-,22+,24-/m0/s1
InChIKeyAESPZLYORNQNHF-DYMFUQPJSA-N
XLogP2.97
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate?
The IUPAC name of [(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) is [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate is C=CCCC(=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)Nc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate?
The InChIKey is AESPZLYORNQNHF-DYMFUQPJSA-N. The full InChI is InChI=1S/C25H33NO9/c1-5-7-14-19(28)33-21-20(35-25(30)26-17-12-9-8-10-13-17)18(15-27)32-24(31-4)22(21)34-23(29)16(3)11-6-2/h5-6,8-10,12-13,16,18,20-22,24,27H,1-2,7,11,14-15H2,3-4H3,(H,26,30)/t16-,18+,20+,21-,22+,24-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate?
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate has a molecular weight of 491.54 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate is sourced from PubChem (CID 6613680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).