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

C18H34O6 — CID 155725482

IUPACtert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
SMILESC[C@H](CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O6/c1-11(9-16(21)24-18(4,5)6)7-8-12(2)22-17-15(20)10-14(19)13(3)23-17/h11-15,17,19-20H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,17-/m1/s1
InChIKeyOWVYEJOBHTXUBY-LQCKPJBFSA-N
MW346.46 g/mol
LogP2.40
Rot. Bonds7

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

tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate (PubChem CID 155725482) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
PubChem CID155725482
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Nametert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
SMILESC[C@H](CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O6/c1-11(9-16(21)24-18(4,5)6)7-8-12(2)22-17-15(20)10-14(19)13(3)23-17/h11-15,17,19-20H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,17-/m1/s1
InChIKeyOWVYEJOBHTXUBY-LQCKPJBFSA-N
XLogP2.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
CID 155326872
2-ethylbutyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155384342
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490
(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
(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
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate
CID 167276695

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The IUPAC name of tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate (CID 155725482) is tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate.
What is the SMILES notation for tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The canonical SMILES for tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate is C[C@H](CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
The InChIKey is OWVYEJOBHTXUBY-LQCKPJBFSA-N. The full InChI is InChI=1S/C18H34O6/c1-11(9-16(21)24-18(4,5)6)7-8-12(2)22-17-15(20)10-14(19)13(3)23-17/h11-15,17,19-20H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,17-/m1/s1.
What are the key properties of tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate?
tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate has a molecular weight of 346.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate is sourced from PubChem (CID 155725482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).