(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate

C38H42O12 — CID 129076760

IUPAC(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(/C=C(\C)C(=O)OC23CC4CC(C2)CC(C(=O)OC2=C(C)C(C)OC2=O)(C4)C3)cc1C(=O)OC1=C(C)C(C)OC1O
InChIInChI=1S/C38H42O12/c1-18(2)31(39)47-28-9-8-24(12-27(28)33(41)48-29-20(4)22(6)45-34(29)42)10-19(3)32(40)50-38-15-25-11-26(16-38)14-37(13-25,17-38)36(44)49-30-21(5)23(7)46-35(30)43/h8-10,12,22-23,25-26,34,42H,1,11,13-17H2,2-7H3/b19-10+
InChIKeyZCOHBZJLTSCMMP-VXLYETTFSA-N
MW690.74 g/mol
LogP5.38
Rot. Bonds9

About (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate

(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate (PubChem CID 129076760) has the molecular formula C38H42O12 and a molecular weight of 690.74 g/mol. Its IUPAC name is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate
PubChem CID129076760
Molecular FormulaC38H42O12
Molecular Weight690.74 g/mol
Exact Mass690.27
IUPAC Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(/C=C(\C)C(=O)OC23CC4CC(C2)CC(C(=O)OC2=C(C)C(C)OC2=O)(C4)C3)cc1C(=O)OC1=C(C)C(C)OC1O
InChIInChI=1S/C38H42O12/c1-18(2)31(39)47-28-9-8-24(12-27(28)33(41)48-29-20(4)22(6)45-34(29)42)10-19(3)32(40)50-38-15-25-11-26(16-38)14-37(13-25,17-38)36(44)49-30-21(5)23(7)46-35(30)43/h8-10,12,22-23,25-26,34,42H,1,11,13-17H2,2-7H3/b19-10+
InChIKeyZCOHBZJLTSCMMP-VXLYETTFSA-N
XLogP5.38
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate?
The IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate (CID 129076760) is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate?
The canonical SMILES for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate is C=C(C)C(=O)Oc1ccc(/C=C(\C)C(=O)OC23CC4CC(C2)CC(C(=O)OC2=C(C)C(C)OC2=O)(C4)C3)cc1C(=O)OC1=C(C)C(C)OC1O.
What is the InChIKey of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate?
The InChIKey is ZCOHBZJLTSCMMP-VXLYETTFSA-N. The full InChI is InChI=1S/C38H42O12/c1-18(2)31(39)47-28-9-8-24(12-27(28)33(41)48-29-20(4)22(6)45-34(29)42)10-19(3)32(40)50-38-15-25-11-26(16-38)14-37(13-25,17-38)36(44)49-30-21(5)23(7)46-35(30)43/h8-10,12,22-23,25-26,34,42H,1,11,13-17H2,2-7H3/b19-10+.
What are the key properties of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate?
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate has a molecular weight of 690.74 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 129076760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).