cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate

C21H38O6 — CID 155725478

IUPACcis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@@H]1C(C)[C@@H]1CC[C@@H](C)OC1O[C@@H](C)C(O)C[C@H]1O
InChIInChI=1S/C21H38O6/c1-6-15(7-2)11-25-20(24)19-13(4)16(19)9-8-12(3)26-21-18(23)10-17(22)14(5)27-21/h12-19,21-23H,6-11H2,1-5H3/t12-,13?,14+,16+,17?,18-,19-,21?/m1/s1
InChIKeyCUKYUEJMQZMAPD-PRPBTFQCSA-N
MW386.53 g/mol
LogP2.89
Rot. Bonds10

About cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate

cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate (PubChem CID 155725478) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
PubChem CID155725478
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Namecis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@@H]1C(C)[C@@H]1CC[C@@H](C)OC1O[C@@H](C)C(O)C[C@H]1O
InChIInChI=1S/C21H38O6/c1-6-15(7-2)11-25-20(24)19-13(4)16(19)9-8-12(3)26-21-18(23)10-17(22)14(5)27-21/h12-19,21-23H,6-11H2,1-5H3/t12-,13?,14+,16+,17?,18-,19-,21?/m1/s1
InChIKeyCUKYUEJMQZMAPD-PRPBTFQCSA-N
XLogP2.89
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-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
propan-2-yl 2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155735546
2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155384342
ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155320900
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
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
CID 167492292
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656

Frequently Asked Questions

What is the IUPAC name of cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate (CID 155725478) is cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate is CCC(CC)COC(=O)[C@@H]1C(C)[C@@H]1CC[C@@H](C)OC1O[C@@H](C)C(O)C[C@H]1O.
What is the InChIKey of cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate?
The InChIKey is CUKYUEJMQZMAPD-PRPBTFQCSA-N. The full InChI is InChI=1S/C21H38O6/c1-6-15(7-2)11-25-20(24)19-13(4)16(19)9-8-12(3)26-21-18(23)10-17(22)14(5)27-21/h12-19,21-23H,6-11H2,1-5H3/t12-,13?,14+,16+,17?,18-,19-,21?/m1/s1.
What are the key properties of cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate?
cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 155725478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).