[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate

C30H39NO7 — CID 10052573

IUPAC[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate
SMILESCCCCO/N=C(\CC1=CC=CC=C1)/C(=O)O[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](C)CCCOC(=O)C)C)OC(=O)C3=C
InChIInChI=1S/C30H39NO7/c1-6-7-16-36-31-24(18-23-13-9-8-10-14-23)30(34)38-28-26(19(2)12-11-15-35-22(5)32)20(3)17-25-27(28)21(4)29(33)37-25/h8-10,13-14,19,25,27-28H,4,6-7,11-12,15-18H2,1-3,5H3/b31-24+/t19-,25+,27+,28-/m0/s1
InChIKeyURFRJUKYNGEONR-WQVLLWEYSA-N
MW525.60 g/mol
LogP5.20
Rot. Bonds15

About [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate

[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate (PubChem CID 10052573) has the molecular formula C30H39NO7 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate.

Molecular Properties

Compound Name[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate
PubChem CID10052573
Molecular FormulaC30H39NO7
Molecular Weight525.60 g/mol
Exact Mass525.27
IUPAC Name[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate
SMILESCCCCO/N=C(\CC1=CC=CC=C1)/C(=O)O[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](C)CCCOC(=O)C)C)OC(=O)C3=C
InChIInChI=1S/C30H39NO7/c1-6-7-16-36-31-24(18-23-13-9-8-10-14-23)30(34)38-28-26(19(2)12-11-15-35-22(5)32)20(3)17-25-27(28)21(4)29(33)37-25/h8-10,13-14,19,25,27-28H,4,6-7,11-12,15-18H2,1-3,5H3/b31-24+/t19-,25+,27+,28-/m0/s1
InChIKeyURFRJUKYNGEONR-WQVLLWEYSA-N
XLogP5.20
TPSA100.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity931

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate with MolForge

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Related Compounds

[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164611839
Benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 44580416
[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
CID 164621983
[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
CID 164626799
2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 538822
Ethyl 4-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 154152097
ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
CID 134971188
ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate
CID 135016544
Ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 139237405
(3S,3aR,4S)-4-methyl-3-phenyl-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one;(3R,3aS,4R)-4-methyl-3-phenyl-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
CID 168307144
Ethyl 4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 13334002
Dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate
CID 88729158

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate?
The IUPAC name of [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate (CID 10052573) is [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate.
What is the SMILES notation for [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate?
The canonical SMILES for [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate is CCCCO/N=C(\CC1=CC=CC=C1)/C(=O)O[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](C)CCCOC(=O)C)C)OC(=O)C3=C.
What is the InChIKey of [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate?
The InChIKey is URFRJUKYNGEONR-WQVLLWEYSA-N. The full InChI is InChI=1S/C30H39NO7/c1-6-7-16-36-31-24(18-23-13-9-8-10-14-23)30(34)38-28-26(19(2)12-11-15-35-22(5)32)20(3)17-25-27(28)21(4)29(33)37-25/h8-10,13-14,19,25,27-28H,4,6-7,11-12,15-18H2,1-3,5H3/b31-24+/t19-,25+,27+,28-/m0/s1.
What are the key properties of [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate?
[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate has a molecular weight of 525.60 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate is sourced from PubChem (CID 10052573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).