[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate

C32H36O14 — CID 54539299

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 54539299) has the molecular formula C32H36O14 and a molecular weight of 644.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 54539299
• Molecular Formula: C32H36O14
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.21
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC#COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccc(OCCC=CCC)cc2oc1=O
• InChI: InChI=1S/C32H36O14/c1-7-9-10-11-15-38-22-12-13-23-24(16-22)44-31(37)29(39-14-8-2)26(23)46-32-30(43-21(6)36)28(42-20(5)35)27(41-19(4)34)25(45-32)17-40-18(3)33/h9-10,12-13,16,25,27-28,30,32H,7,11,15,17H2,1-6H3/t25-,27+,28+,30-,32+/m1/s1
• InChIKey: ZBZNQDZBLFLNTL-IEATVXOYSA-N
• XLogP: 3.35
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate (CID 54539299) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate is CC#COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccc(OCCC=CCC)cc2oc1=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is ZBZNQDZBLFLNTL-IEATVXOYSA-N. The full InChI is InChI=1S/C32H36O14/c1-7-9-10-11-15-38-22-12-13-23-24(16-22)44-31(37)29(39-14-8-2)26(23)46-32-30(43-21(6)36)28(42-20(5)35)27(41-19(4)34)25(45-32)17-40-18(3)33/h9-10,12-13,16,25,27-28,30,32H,7,11,15,17H2,1-6H3/t25-,27+,28+,30-,32+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 644.63 g/mol, XLogP of 3.35, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-hex-3-enoxy-2-oxo-3-prop-1-ynoxychromen-4-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54539299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).