ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate

C19H24O5 — CID 11045830

IUPACethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OCC)C2(CC2)[C@H](OCc2ccccc2)O1
InChIInChI=1S/C19H24O5/c1-3-21-16-12-15(17(20)22-4-2)24-18(19(16)10-11-19)23-13-14-8-6-5-7-9-14/h5-9,12,16,18H,3-4,10-11,13H2,1-2H3/t16-,18-/m1/s1
InChIKeyHLKQBNVXCRXYHT-SJLPKXTDSA-N
MW332.40 g/mol
LogP3.19
Rot. Bonds7

About ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate

ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate (PubChem CID 11045830) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate
PubChem CID11045830
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Nameethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OCC)C2(CC2)[C@H](OCc2ccccc2)O1
InChIInChI=1S/C19H24O5/c1-3-21-16-12-15(17(20)22-4-2)24-18(19(16)10-11-19)23-13-14-8-6-5-7-9-14/h5-9,12,16,18H,3-4,10-11,13H2,1-2H3/t16-,18-/m1/s1
InChIKeyHLKQBNVXCRXYHT-SJLPKXTDSA-N
XLogP3.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl pivalate
CID 545421
(2S,4S)-2-(4-(hydroxymethyl)benzyloxy)-4-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195741
(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195819
(+)-(R,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746754
Ethyl 4-oxo-6-phenyl-4H-pyran-2-carboxylate
CID 244731
(2S,4R)-4-cyclopropyl-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195807
(2R,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6669070
(2R,4S)-4-cyclopropyl-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746689
(-)-(S,Z)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746755
(-)-(S,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24747712
Goniodiol diacetate
CID 11012583
Kavapyrone
CID 71296128

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate?
The IUPAC name of ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate (CID 11045830) is ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate.
What is the SMILES notation for ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate?
The canonical SMILES for ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate is CCOC(=O)C1=C[C@@H](OCC)C2(CC2)[C@H](OCc2ccccc2)O1.
What is the InChIKey of ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate?
The InChIKey is HLKQBNVXCRXYHT-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H24O5/c1-3-21-16-12-15(17(20)22-4-2)24-18(19(16)10-11-19)23-13-14-8-6-5-7-9-14/h5-9,12,16,18H,3-4,10-11,13H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate?
ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,8R)-8-ethoxy-4-phenylmethoxy-5-oxaspiro[2.5]oct-6-ene-6-carboxylate is sourced from PubChem (CID 11045830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).