ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate

C30H40O6 — CID 19877306

IUPACethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate
SMILESCCOC(=O)CC(=O)CC(O)CCc1c2c(c(C)c(OCc3ccccc3)c1C(C)C)CC(C)(C)O2
InChIInChI=1S/C30H40O6/c1-7-34-26(33)16-23(32)15-22(31)13-14-24-27(19(2)3)28(35-18-21-11-9-8-10-12-21)20(4)25-17-30(5,6)36-29(24)25/h8-12,19,22,31H,7,13-18H2,1-6H3
InChIKeyLOWLYBXYRQYEHJ-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.62
Rot. Bonds12

About ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate

ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate (PubChem CID 19877306) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate
PubChem CID19877306
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Nameethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate
SMILESCCOC(=O)CC(=O)CC(O)CCc1c2c(c(C)c(OCc3ccccc3)c1C(C)C)CC(C)(C)O2
InChIInChI=1S/C30H40O6/c1-7-34-26(33)16-23(32)15-22(31)13-14-24-27(19(2)3)28(35-18-21-11-9-8-10-12-21)20(4)25-17-30(5,6)36-29(24)25/h8-12,19,22,31H,7,13-18H2,1-6H3
InChIKeyLOWLYBXYRQYEHJ-UHFFFAOYSA-N
XLogP5.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid
CID 67874874
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanoic acid
CID 67942088
(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
CID 67926480
3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile
CID 67752685
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal
CID 19877353
2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran
CID 67752620
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate
CID 10570125
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
(2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 84819295
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate?
The IUPAC name of ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate (CID 19877306) is ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate.
What is the SMILES notation for ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate?
The canonical SMILES for ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate is CCOC(=O)CC(=O)CC(O)CCc1c2c(c(C)c(OCc3ccccc3)c1C(C)C)CC(C)(C)O2.
What is the InChIKey of ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate?
The InChIKey is LOWLYBXYRQYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6/c1-7-34-26(33)16-23(32)15-22(31)13-14-24-27(19(2)3)28(35-18-21-11-9-8-10-12-21)20(4)25-17-30(5,6)36-29(24)25/h8-12,19,22,31H,7,13-18H2,1-6H3.
What are the key properties of ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate?
ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate has a molecular weight of 496.64 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-oxo-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoate is sourced from PubChem (CID 19877306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).