trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

C20H36O7 — CID 155735538

IUPACtrans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@H]1C[C@H]1CC[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C20H36O7/c1-5-13(6-2)10-25-19(24)15-9-14(15)8-7-11(3)26-20-18(23)17(22)16(21)12(4)27-20/h11-18,20-23H,5-10H2,1-4H3/t11-,12+,14-,15+,16-,17-,18?,20?/m1/s1
InChIKeyICADRYNAHJNFSK-ZBEYTNLSSA-N
MW388.50 g/mol
LogP1.61
Rot. Bonds10

About trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (PubChem CID 155735538) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
PubChem CID155735538
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Nametrans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@H]1C[C@H]1CC[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C20H36O7/c1-5-13(6-2)10-25-19(24)15-9-14(15)8-7-11(3)26-20-18(23)17(22)16(21)12(4)27-20/h11-18,20-23H,5-10H2,1-4H3/t11-,12+,14-,15+,16-,17-,18?,20?/m1/s1
InChIKeyICADRYNAHJNFSK-ZBEYTNLSSA-N
XLogP1.61
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-2-ethylbutyl (1R,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155725463
trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate
CID 155384352
ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155320900
cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155725478
2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155384342
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
(2S,4S,5R)-2-(1-aminobutan-2-yloxy)-6-methyloxane-3,4,5-triol
CID 157382207
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
CID 155326855
3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid
CID 68788868
tris(benzyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate);cis-ethyl (1S,2S)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;cis-ethyl (1R,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-pyrrolidin-1-ylhept-2-en-1-one;ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;ethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;ethyl (E,6R)-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;2-phenylethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;propan-2-yl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;trans-ethyl (1S,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 167547197

Frequently Asked Questions

What is the IUPAC name of trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (CID 155735538) is trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is CCC(CC)COC(=O)[C@H]1C[C@H]1CC[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The InChIKey is ICADRYNAHJNFSK-ZBEYTNLSSA-N. The full InChI is InChI=1S/C20H36O7/c1-5-13(6-2)10-25-19(24)15-9-14(15)8-7-11(3)26-20-18(23)17(22)16(21)12(4)27-20/h11-18,20-23H,5-10H2,1-4H3/t11-,12+,14-,15+,16-,17-,18?,20?/m1/s1.
What are the key properties of trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-ethylbutyl (1S,2R)-2-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155735538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).