[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

C35H34O14 — CID 58232623

IUPAC[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4COC5C4OC[C@H]5OC(C)=O)cc3OC)ccc2c1
InChIInChI=1S/C35H34O14/c1-4-30(37)42-13-5-6-14-43-35(40)47-25-11-9-21-15-23(8-7-22(21)16-25)33(38)48-26-12-10-24(17-27(26)41-3)34(39)49-29-19-45-31-28(46-20(2)36)18-44-32(29)31/h4,7-12,15-17,28-29,31-32H,1,5-6,13-14,18-19H2,2-3H3/t28-,29-,31?,32?/m1/s1
InChIKeyVTLDLUUEIFWKHB-DUEBYIIVSA-N
MW678.64 g/mol
LogP4.35
Rot. Bonds13

About [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (PubChem CID 58232623) has the molecular formula C35H34O14 and a molecular weight of 678.64 g/mol. Its IUPAC name is [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
PubChem CID58232623
Molecular FormulaC35H34O14
Molecular Weight678.64 g/mol
Exact Mass678.19
IUPAC Name[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4COC5C4OC[C@H]5OC(C)=O)cc3OC)ccc2c1
InChIInChI=1S/C35H34O14/c1-4-30(37)42-13-5-6-14-43-35(40)47-25-11-9-21-15-23(8-7-22(21)16-25)33(38)48-26-12-10-24(17-27(26)41-3)34(39)49-29-19-45-31-28(46-20(2)36)18-44-32(29)31/h4,7-12,15-17,28-29,31-32H,1,5-6,13-14,18-19H2,2-3H3/t28-,29-,31?,32?/m1/s1
InChIKeyVTLDLUUEIFWKHB-DUEBYIIVSA-N
XLogP4.35
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate with MolForge

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Related Compounds

[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 58890249
[(6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 58234142
[(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
[(3S,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
CID 134430071
[(6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89264192
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3R,6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-acetyloxybenzoate
CID 161014958
[(3S,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3S,6R)-6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157211373
[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 58330733
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (CID 58232623) is [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4COC5C4OC[C@H]5OC(C)=O)cc3OC)ccc2c1.
What is the InChIKey of [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The InChIKey is VTLDLUUEIFWKHB-DUEBYIIVSA-N. The full InChI is InChI=1S/C35H34O14/c1-4-30(37)42-13-5-6-14-43-35(40)47-25-11-9-21-15-23(8-7-22(21)16-25)33(38)48-26-12-10-24(17-27(26)41-3)34(39)49-29-19-45-31-28(46-20(2)36)18-44-32(29)31/h4,7-12,15-17,28-29,31-32H,1,5-6,13-14,18-19H2,2-3H3/t28-,29-,31?,32?/m1/s1.
What are the key properties of [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate has a molecular weight of 678.64 g/mol, XLogP of 4.35, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58232623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).