methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate

C17H22O4 — CID 167710925

IUPACmethyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1CC12O[C@H](C)[C@H](OCc1ccccc1)[C@@H]2C
InChIInChI=1S/C17H22O4/c1-11-15(20-10-13-7-5-4-6-8-13)12(2)21-17(11)9-14(17)16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14?,15+,17?/m0/s1
InChIKeyLHZFRJMAAXXHSY-HXOPWMDVSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds4

About methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate

methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate (PubChem CID 167710925) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
PubChem CID167710925
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1CC12O[C@H](C)[C@H](OCc1ccccc1)[C@@H]2C
InChIInChI=1S/C17H22O4/c1-11-15(20-10-13-7-5-4-6-8-13)12(2)21-17(11)9-14(17)16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14?,15+,17?/m0/s1
InChIKeyLHZFRJMAAXXHSY-HXOPWMDVSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167670248
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate
CID 134986288
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
CID 10698043
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate (CID 167710925) is methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate is COC(=O)C1CC12O[C@H](C)[C@H](OCc1ccccc1)[C@@H]2C.
What is the InChIKey of methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate?
The InChIKey is LHZFRJMAAXXHSY-HXOPWMDVSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-15(20-10-13-7-5-4-6-8-13)12(2)21-17(11)9-14(17)16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14?,15+,17?/m0/s1.
What are the key properties of methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate?
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 167710925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).