[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate

C37H37NO16 — CID 156626863

About [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate

[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate (PubChem CID 156626863) has the molecular formula C37H37NO16 and a molecular weight of 751.69 g/mol. Its IUPAC name is [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate
• PubChem CID: 156626863
• Molecular Formula: C37H37NO16
• Molecular Weight: 751.69 g/mol
• Exact Mass: 751.21
• IUPAC Name: [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate
• SMILES: C=CCOC(=O)O[C@@H]1COC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(=O)OCC=C)[C@H]1OC(=O)N(C)C
• InChI: InChI=1S/C37H37NO16/c1-5-9-45-36(43)51-27-17-48-34(32(54-37(44)46-10-6-2)31(27)53-35(42)38(3)4)52-30-23-12-21(15-40)20(14-39)11-22(23)28(29-24(30)16-47-33(29)41)19-7-8-25-26(13-19)50-18-49-25/h5-8,11-13,27,31-32,34,39-40H,1-2,9-10,14-18H2,3-4H3/t27-,31+,32-,34?/m1/s1
• InChIKey: VMDYYVVAQUHYKT-VJSUYPGGSA-N
• XLogP: 4.11
• TPSA: 204.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate?

The IUPAC name of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate (CID 156626863) is [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate.

What is the SMILES notation for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate?

The canonical SMILES for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1COC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(=O)OCC=C)[C@H]1OC(=O)N(C)C.

What is the InChIKey of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate?

The InChIKey is VMDYYVVAQUHYKT-VJSUYPGGSA-N. The full InChI is InChI=1S/C37H37NO16/c1-5-9-45-36(43)51-27-17-48-34(32(54-37(44)46-10-6-2)31(27)53-35(42)38(3)4)52-30-23-12-21(15-40)20(14-39)11-22(23)28(29-24(30)16-47-33(29)41)19-7-8-25-26(13-19)50-18-49-25/h5-8,11-13,27,31-32,34,39-40H,1-2,9-10,14-18H2,3-4H3/t27-,31+,32-,34?/m1/s1.

What are the key properties of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate?

[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate has a molecular weight of 751.69 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 156626863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).