ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

C16H28O6 — CID 155320900

IUPACethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H28O6/c1-4-20-15(19)12-7-11(12)6-5-9(2)21-16-14(18)8-13(17)10(3)22-16/h9-14,16-18H,4-8H2,1-3H3/t9-,10+,11?,12?,13-,14-,16-/m1/s1
InChIKeyBAADLNJATQVRAN-TWXXTSMCSA-N
MW316.39 g/mol
LogP1.23
Rot. Bonds7

About ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate

ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (PubChem CID 155320900) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
PubChem CID155320900
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nameethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H28O6/c1-4-20-15(19)12-7-11(12)6-5-9(2)21-16-14(18)8-13(17)10(3)22-16/h9-14,16-18H,4-8H2,1-3H3/t9-,10+,11?,12?,13-,14-,16-/m1/s1
InChIKeyBAADLNJATQVRAN-TWXXTSMCSA-N
XLogP1.23
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

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-[(3R)-3-[(4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155735538
cis-2-ethylbutyl (1R,2S)-2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155725478
propan-2-yl 2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155735546
(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
(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
2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155384342
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
tris(benzyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate);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;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
CID 167688698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate (CID 155320900) is ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
The InChIKey is BAADLNJATQVRAN-TWXXTSMCSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-20-15(19)12-7-11(12)6-5-9(2)21-16-14(18)8-13(17)10(3)22-16/h9-14,16-18H,4-8H2,1-3H3/t9-,10+,11?,12?,13-,14-,16-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate?
ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate has a molecular weight of 316.39 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155320900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).