[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

C41H41N3O13 — CID 6613711

IUPAC[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
SMILESC=CC[C@H](Cc1nc2ccccc2o1)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](CC=C)Cc2nc3ccccc3o2)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C41H41N3O13/c1-4-10-23(18-33-43-26-12-6-8-14-28(26)52-33)38(46)55-36-35(57-41(48)42-25-16-17-30-31(20-25)51-22-50-30)32(21-45)54-40(49-3)37(36)56-39(47)24(11-5-2)19-34-44-27-13-7-9-15-29(27)53-34/h4-9,12-17,20,23-24,32,35-37,40,45H,1-2,10-11,18-19,21-22H2,3H3,(H,42,48)/t23-,24-,32-,35-,36+,37+,40+/m1/s1
InChIKeyBGSAVMWFHPAFHM-UKRNCFTHSA-N
MW783.79 g/mol
LogP5.67
Rot. Bonds16

About [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (PubChem CID 6613711) has the molecular formula C41H41N3O13 and a molecular weight of 783.79 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
PubChem CID6613711
Molecular FormulaC41H41N3O13
Molecular Weight783.79 g/mol
Exact Mass783.26
IUPAC Name[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
SMILESC=CC[C@H](Cc1nc2ccccc2o1)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](CC=C)Cc2nc3ccccc3o2)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C41H41N3O13/c1-4-10-23(18-33-43-26-12-6-8-14-28(26)52-33)38(46)55-36-35(57-41(48)42-25-16-17-30-31(20-25)51-22-50-30)32(21-45)54-40(49-3)37(36)56-39(47)24(11-5-2)19-34-44-27-13-7-9-15-29(27)53-34/h4-9,12-17,20,23-24,32,35-37,40,45H,1-2,10-11,18-19,21-22H2,3H3,(H,42,48)/t23-,24-,32-,35-,36+,37+,40+/m1/s1
InChIKeyBGSAVMWFHPAFHM-UKRNCFTHSA-N
XLogP5.67
TPSA200.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.79
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (CID 6613711) is [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is C=CC[C@H](Cc1nc2ccccc2o1)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](CC=C)Cc2nc3ccccc3o2)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The InChIKey is BGSAVMWFHPAFHM-UKRNCFTHSA-N. The full InChI is InChI=1S/C41H41N3O13/c1-4-10-23(18-33-43-26-12-6-8-14-28(26)52-33)38(46)55-36-35(57-41(48)42-25-16-17-30-31(20-25)51-22-50-30)32(21-45)54-40(49-3)37(36)56-39(47)24(11-5-2)19-34-44-27-13-7-9-15-29(27)53-34/h4-9,12-17,20,23-24,32,35-37,40,45H,1-2,10-11,18-19,21-22H2,3H3,(H,42,48)/t23-,24-,32-,35-,36+,37+,40+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate has a molecular weight of 783.79 g/mol, XLogP of 5.67, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is sourced from PubChem (CID 6613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).