2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate

C20H38O6 — CID 155384342

IUPAC2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
SMILESCCC(CC)COC(=O)CC(C)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H38O6/c1-6-16(7-2)12-24-19(23)10-13(3)8-9-14(4)25-20-18(22)11-17(21)15(5)26-20/h13-18,20-22H,6-12H2,1-5H3/t13?,14-,15+,17-,18-,20-/m1/s1
InChIKeyFQNRDGKOARHADA-GFNDVBNLSA-N
MW374.52 g/mol
LogP3.03
Rot. Bonds11

About 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate

2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate (PubChem CID 155384342) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate.

Molecular Properties

Compound Name2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
PubChem CID155384342
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
SMILESCCC(CC)COC(=O)CC(C)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H38O6/c1-6-16(7-2)12-24-19(23)10-13(3)8-9-14(4)25-20-18(22)11-17(21)15(5)26-20/h13-18,20-22H,6-12H2,1-5H3/t13?,14-,15+,17-,18-,20-/m1/s1
InChIKeyFQNRDGKOARHADA-GFNDVBNLSA-N
XLogP3.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate with MolForge

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Related Compounds

tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155725482
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
cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155725478
tert-butyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
CID 155326872
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
(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
(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
CID 155326855
(E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155735475

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The IUPAC name of 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate (CID 155384342) is 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate.
What is the SMILES notation for 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The canonical SMILES for 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate is CCC(CC)COC(=O)CC(C)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The InChIKey is FQNRDGKOARHADA-GFNDVBNLSA-N. The full InChI is InChI=1S/C20H38O6/c1-6-16(7-2)12-24-19(23)10-13(3)8-9-14(4)25-20-18(22)11-17(21)15(5)26-20/h13-18,20-22H,6-12H2,1-5H3/t13?,14-,15+,17-,18-,20-/m1/s1.
What are the key properties of 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate has a molecular weight of 374.52 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate is sourced from PubChem (CID 155384342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).