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

C19H34O7 — CID 155384352

IUPACtrans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@H]1C[C@H]1CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O7/c1-4-12(5-2)10-25-18(23)14-9-13(14)7-6-8-24-19-17(22)16(21)15(20)11(3)26-19/h11-17,19-22H,4-10H2,1-3H3/t11-,13+,14-,15+,16+,17-,19+/m0/s1
InChIKeyMXTHUQIFFKSALD-FAOGTSQXSA-N
MW374.47 g/mol
LogP1.23
Rot. Bonds10

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

trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate (PubChem CID 155384352) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate
PubChem CID155384352
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Nametrans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate
SMILESCCC(CC)COC(=O)[C@H]1C[C@H]1CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O7/c1-4-12(5-2)10-25-18(23)14-9-13(14)7-6-8-24-19-17(22)16(21)15(20)11(3)26-19/h11-17,19-22H,4-10H2,1-3H3/t11-,13+,14-,15+,16+,17-,19+/m0/s1
InChIKeyMXTHUQIFFKSALD-FAOGTSQXSA-N
XLogP1.23
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol
CID 90276853
ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155320900
[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate
CID 171662173
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
(2R,3R,4S,5R,6R)-2-(2-hydroxypropoxy)-6-methyloxane-3,4,5-triol
CID 24859094
(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017

Frequently Asked Questions

What is the IUPAC name of trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate?
The IUPAC name of 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) is trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate is CCC(CC)COC(=O)[C@H]1C[C@H]1CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate?
The InChIKey is MXTHUQIFFKSALD-FAOGTSQXSA-N. The full InChI is InChI=1S/C19H34O7/c1-4-12(5-2)10-25-18(23)14-9-13(14)7-6-8-24-19-17(22)16(21)15(20)11(3)26-19/h11-17,19-22H,4-10H2,1-3H3/t11-,13+,14-,15+,16+,17-,19+/m0/s1.
What are the key properties of trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate?
trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 1.23, 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-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155384352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).