[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

C58H50O20 — CID 165361654

IUPAC[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc(OC(=O)c5ccc6cc(OC(=O)OCCCCOC(=O)C=C)ccc6c5)cc4)cc3)ccc2c1
InChIInChI=1S/C58H50O20/c1-3-49(59)67-25-5-7-27-69-57(65)75-45-23-17-37-29-41(11-9-39(37)31-45)55(63)73-43-19-13-35(14-20-43)53(61)77-47-33-71-52-48(34-72-51(47)52)78-54(62)36-15-21-44(22-16-36)74-56(64)42-12-10-40-32-46(24-18-38(40)30-42)76-58(66)70-28-8-6-26-68-50(60)4-2/h3-4,9-24,29-32,47-48,51-52H,1-2,5-8,25-28,33-34H2/t47-,48-,51-,52-/m1/s1
InChIKeyMHXJXJORCSIAOQ-DXGDSEOKSA-N
MW1067.02 g/mol
LogP9.03
Rot. Bonds22

About [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (PubChem CID 165361654) has the molecular formula C58H50O20 and a molecular weight of 1067.02 g/mol. Its IUPAC name is [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
PubChem CID165361654
Molecular FormulaC58H50O20
Molecular Weight1067.02 g/mol
Exact Mass1066.29
IUPAC Name[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc(OC(=O)c5ccc6cc(OC(=O)OCCCCOC(=O)C=C)ccc6c5)cc4)cc3)ccc2c1
InChIInChI=1S/C58H50O20/c1-3-49(59)67-25-5-7-27-69-57(65)75-45-23-17-37-29-41(11-9-39(37)31-45)55(63)73-43-19-13-35(14-20-43)53(61)77-47-33-71-52-48(34-72-51(47)52)78-54(62)36-15-21-44(22-16-36)74-56(64)42-12-10-40-32-46(24-18-38(40)30-42)76-58(66)70-28-8-6-26-68-50(60)4-2/h3-4,9-24,29-32,47-48,51-52H,1-2,5-8,25-28,33-34H2/t47-,48-,51-,52-/m1/s1
InChIKeyMHXJXJORCSIAOQ-DXGDSEOKSA-N
XLogP9.03
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.02
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (CID 165361654) is [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc(OC(=O)c5ccc6cc(OC(=O)OCCCCOC(=O)C=C)ccc6c5)cc4)cc3)ccc2c1.
What is the InChIKey of [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The InChIKey is MHXJXJORCSIAOQ-DXGDSEOKSA-N. The full InChI is InChI=1S/C58H50O20/c1-3-49(59)67-25-5-7-27-69-57(65)75-45-23-17-37-29-41(11-9-39(37)31-45)55(63)73-43-19-13-35(14-20-43)53(61)77-47-33-71-52-48(34-72-51(47)52)78-54(62)36-15-21-44(22-16-36)74-56(64)42-12-10-40-32-46(24-18-38(40)30-42)76-58(66)70-28-8-6-26-68-50(60)4-2/h3-4,9-24,29-32,47-48,51-52H,1-2,5-8,25-28,33-34H2/t47-,48-,51-,52-/m1/s1.
What are the key properties of [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate has a molecular weight of 1067.02 g/mol, XLogP of 9.03, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 165361654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).