[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate

C36H34O14 — CID 58981514

About [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate

[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate (PubChem CID 58981514) has the molecular formula C36H34O14 and a molecular weight of 690.65 g/mol. Its IUPAC name is [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate
• PubChem CID: 58981514
• Molecular Formula: C36H34O14
• Molecular Weight: 690.65 g/mol
• Exact Mass: 690.19
• IUPAC Name: [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H]4COC5C4OC[C@@H]5OC)cc3)cc2)cc1
• InChI: InChI=1S/C36H34O14/c1-3-30(37)43-18-4-5-19-44-36(41)49-27-16-10-23(11-17-27)34(39)47-25-12-6-22(7-13-25)33(38)48-26-14-8-24(9-15-26)35(40)50-29-21-46-31-28(42-2)20-45-32(29)31/h3,6-17,28-29,31-32H,1,4-5,18-21H2,2H3/t28-,29-,31?,32?/m0/s1
• InChIKey: RMSSLQIVGPZVRP-SYGBTZKXSA-N
• XLogP: 4.49
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	4.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate?

The IUPAC name of [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate (CID 58981514) is [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate.

What is the SMILES notation for [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate?

The canonical SMILES for [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H]4COC5C4OC[C@@H]5OC)cc3)cc2)cc1.

What is the InChIKey of [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate?

The InChIKey is RMSSLQIVGPZVRP-SYGBTZKXSA-N. The full InChI is InChI=1S/C36H34O14/c1-3-30(37)43-18-4-5-19-44-36(41)49-27-16-10-23(11-17-27)34(39)47-25-12-6-22(7-13-25)33(38)48-26-14-8-24(9-15-26)35(40)50-29-21-46-31-28(42-2)20-45-32(29)31/h3,6-17,28-29,31-32H,1,4-5,18-21H2,2H3/t28-,29-,31?,32?/m0/s1.

What are the key properties of [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate?

[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate has a molecular weight of 690.65 g/mol, XLogP of 4.49, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate is sourced from PubChem (CID 58981514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).