ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate

C32H36O7 — CID 44551586

IUPACethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]12O[C@H](OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H36O7/c1-3-35-30(33)26-19-32(26)29(38-22-25-17-11-6-12-18-25)27(36-20-23-13-7-4-8-14-23)28(31(34-2)39-32)37-21-24-15-9-5-10-16-24/h4-18,26-29,31H,3,19-22H2,1-2H3/t26-,27-,28-,29+,31+,32-/m1/s1
InChIKeyTXVGALNUJNFCNW-MYJIIXRISA-N
MW532.63 g/mol
LogP5.07
Rot. Bonds12

About ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate

ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 44551586) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate
PubChem CID44551586
Molecular FormulaC32H36O7
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Nameethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]12O[C@H](OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H36O7/c1-3-35-30(33)26-19-32(26)29(38-22-25-17-11-6-12-18-25)27(36-20-23-13-7-4-8-14-23)28(31(34-2)39-32)37-21-24-15-9-5-10-16-24/h4-18,26-29,31H,3,19-22H2,1-2H3/t26-,27-,28-,29+,31+,32-/m1/s1
InChIKeyTXVGALNUJNFCNW-MYJIIXRISA-N
XLogP5.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate with MolForge

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Related Compounds

Soraphen A
CID 5281897
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550
(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 143762910
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10481313
[(2R,3S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440801
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate (CID 44551586) is ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)[C@H]1C[C@@]12O[C@H](OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is TXVGALNUJNFCNW-MYJIIXRISA-N. The full InChI is InChI=1S/C32H36O7/c1-3-35-30(33)26-19-32(26)29(38-22-25-17-11-6-12-18-25)27(36-20-23-13-7-4-8-14-23)28(31(34-2)39-32)37-21-24-15-9-5-10-16-24/h4-18,26-29,31H,3,19-22H2,1-2H3/t26-,27-,28-,29+,31+,32-/m1/s1.
What are the key properties of ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate?
ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 532.63 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 44551586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).