tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate

C16H28O6 — CID 167276695

IUPACtert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate
SMILESC[C@H](CCCCC(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O
InChIInChI=1S/C16H28O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h10-12,14-15,17H,5-9H2,1-4H3/t10-,11?,12-,14?,15?/m1/s1
InChIKeyCRAHJJHSRIKBSL-MASVLEMTSA-N
MW316.39 g/mol
LogP2.13
Rot. Bonds7

About tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate

tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate (PubChem CID 167276695) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate
PubChem CID167276695
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nametert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate
SMILESC[C@H](CCCCC(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O
InChIInChI=1S/C16H28O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h10-12,14-15,17H,5-9H2,1-4H3/t10-,11?,12-,14?,15?/m1/s1
InChIKeyCRAHJJHSRIKBSL-MASVLEMTSA-N
XLogP2.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate
CID 167276702
tert-butyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
CID 155326872
tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155725482
(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 (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
CID 118797965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate?
The IUPAC name of tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate (CID 167276695) is tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate.
What is the SMILES notation for tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate?
The canonical SMILES for tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate is C[C@H](CCCCC(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O.
What is the InChIKey of tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate?
The InChIKey is CRAHJJHSRIKBSL-MASVLEMTSA-N. The full InChI is InChI=1S/C16H28O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h10-12,14-15,17H,5-9H2,1-4H3/t10-,11?,12-,14?,15?/m1/s1.
What are the key properties of tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate?
tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate has a molecular weight of 316.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]heptanoate is sourced from PubChem (CID 167276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).