(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid

C21H36O7 — CID 54096235

IUPAC(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@H]1C[C@@H]2C[C@H](C)[C@@]1(CC[C@@H](O)C[C@@H](O)CC(=O)O)O2
InChIInChI=1S/C21H36O7/c1-5-20(3,4)19(26)27-12-14-9-17-8-13(2)21(14,28-17)7-6-15(22)10-16(23)11-18(24)25/h13-17,22-23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17-,21+/m0/s1
InChIKeyMXHVJQIALAAFRT-QINBOKIFSA-N
MW400.51 g/mol
LogP2.52
Rot. Bonds11

About (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 54096235) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID54096235
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@H]1C[C@@H]2C[C@H](C)[C@@]1(CC[C@@H](O)C[C@@H](O)CC(=O)O)O2
InChIInChI=1S/C21H36O7/c1-5-20(3,4)19(26)27-12-14-9-17-8-13(2)21(14,28-17)7-6-15(22)10-16(23)11-18(24)25/h13-17,22-23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17-,21+/m0/s1
InChIKeyMXHVJQIALAAFRT-QINBOKIFSA-N
XLogP2.52
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Related Compounds

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CID 118718424
Junceellolide L
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2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 122186908
[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
CID 122186911
[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
CID 122187007
2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 122398229
2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 122398230
CID 44400226
CID 44400226
[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
CID 163025576

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid (CID 54096235) is (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid is CCC(C)(C)C(=O)OC[C@H]1C[C@@H]2C[C@H](C)[C@@]1(CC[C@@H](O)C[C@@H](O)CC(=O)O)O2.
What is the InChIKey of (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is MXHVJQIALAAFRT-QINBOKIFSA-N. The full InChI is InChI=1S/C21H36O7/c1-5-20(3,4)19(26)27-12-14-9-17-8-13(2)21(14,28-17)7-6-15(22)10-16(23)11-18(24)25/h13-17,22-23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17-,21+/m0/s1.
What are the key properties of (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 400.51 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 54096235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).