[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate

C36H48O15 — CID 124904215

About [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate

[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate (PubChem CID 124904215) has the molecular formula C36H48O15 and a molecular weight of 720.77 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
• PubChem CID: 124904215
• Molecular Formula: C36H48O15
• Molecular Weight: 720.77 g/mol
• Exact Mass: 720.30
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
• SMILES: C=C(C)[C@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H48O15/c1-18(2)22-9-5-19(3)23(15-46-21-8-6-20-7-10-28(40)48-24(20)13-21)35(22,4)12-11-27(39)47-16-26-29(41)31(43)32(44)34(49-26)51-36(17-38)33(45)30(42)25(14-37)50-36/h5-8,10,13,22-23,25-26,29-34,37-38,41-45H,1,9,11-12,14-17H2,2-4H3/t22-,23+,25-,26+,29+,30+,31-,32+,33+,34-,35-,36+/m1/s1
• InChIKey: DHWWEECGNRQBKD-DVPABMHTSA-N
• XLogP: 0.29
• TPSA: 235.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.77
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate (CID 124904215) is [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate is C=C(C)[C@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?

The InChIKey is DHWWEECGNRQBKD-DVPABMHTSA-N. The full InChI is InChI=1S/C36H48O15/c1-18(2)22-9-5-19(3)23(15-46-21-8-6-20-7-10-28(40)48-24(20)13-21)35(22,4)12-11-27(39)47-16-26-29(41)31(43)32(44)34(49-26)51-36(17-38)33(45)30(42)25(14-37)50-36/h5-8,10,13,22-23,25-26,29-34,37-38,41-45H,1,9,11-12,14-17H2,2-4H3/t22-,23+,25-,26+,29+,30+,31-,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?

[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate has a molecular weight of 720.77 g/mol, XLogP of 0.29, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 124904215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).