(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C61H68O15 — CID 90954978

IUPAC(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc3c2)cc1.C=CC(=O)OCCCCOc1ccc(C(C)=O)cc1.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C
InChIInChI=1S/C38H36O9.C15H18O4.C8H14O2/c1-3-35(39)45-23-7-5-21-43-32-16-11-27(12-17-32)37(41)31-10-9-30-26-34(20-15-29(30)25-31)47-38(42)28-13-18-33(19-14-28)44-22-6-8-24-46-36(40)4-2;1-3-15(17)19-11-5-4-10-18-14-8-6-13(7-9-14)12(2)16;1-5-3-9-8-6(2)4-10-7(5)8/h3-4,9-20,25-26H,1-2,5-8,21-24H2;3,6-9H,1,4-5,10-11H2,2H3;5-8H,3-4H2,1-2H3/t;;5-,6+,7-,8-/m..1/s1
InChIKeyNZMUTXMNNPMAHR-HSHZRPIBSA-N
MW1041.20 g/mol
LogP10.90
Rot. Bonds26

About (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90954978) has the molecular formula C61H68O15 and a molecular weight of 1041.20 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID90954978
Molecular FormulaC61H68O15
Molecular Weight1041.20 g/mol
Exact Mass1040.46
IUPAC Name(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc3c2)cc1.C=CC(=O)OCCCCOc1ccc(C(C)=O)cc1.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C
InChIInChI=1S/C38H36O9.C15H18O4.C8H14O2/c1-3-35(39)45-23-7-5-21-43-32-16-11-27(12-17-32)37(41)31-10-9-30-26-34(20-15-29(30)25-31)47-38(42)28-13-18-33(19-14-28)44-22-6-8-24-46-36(40)4-2;1-3-15(17)19-11-5-4-10-18-14-8-6-13(7-9-14)12(2)16;1-5-3-9-8-6(2)4-10-7(5)8/h3-4,9-20,25-26H,1-2,5-8,21-24H2;3,6-9H,1,4-5,10-11H2,2H3;5-8H,3-4H2,1-2H3/t;;5-,6+,7-,8-/m..1/s1
InChIKeyNZMUTXMNNPMAHR-HSHZRPIBSA-N
XLogP10.90
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.20
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Related Compounds

[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59084138
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)
CID 153354448
[(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
[(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,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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[(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
dimethyl-pent-2-enyl-[3-(4-phenylphenoxy)propyl]silane;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 91015526
[(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90954978) is (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc3c2)cc1.C=CC(=O)OCCCCOc1ccc(C(C)=O)cc1.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is NZMUTXMNNPMAHR-HSHZRPIBSA-N. The full InChI is InChI=1S/C38H36O9.C15H18O4.C8H14O2/c1-3-35(39)45-23-7-5-21-43-32-16-11-27(12-17-32)37(41)31-10-9-30-26-34(20-15-29(30)25-31)47-38(42)28-13-18-33(19-14-28)44-22-6-8-24-46-36(40)4-2;1-3-15(17)19-11-5-4-10-18-14-8-6-13(7-9-14)12(2)16;1-5-3-9-8-6(2)4-10-7(5)8/h3-4,9-20,25-26H,1-2,5-8,21-24H2;3,6-9H,1,4-5,10-11H2,2H3;5-8H,3-4H2,1-2H3/t;;5-,6+,7-,8-/m..1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 1041.20 g/mol, XLogP of 10.90, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).