2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate

C23H30N4O7 — CID 101103285

IUPAC2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1O[C@H](COCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N
InChIInChI=1S/C23H30N4O7/c1-2-20(28)30-16-7-18-21(31-13-4-9-25)23(33-15-6-11-27)22(32-14-5-10-26)19(34-18)17-29-12-3-8-24/h2,18-19,21-23H,1,3-7,12-17H2/t18?,19-,21+,22-,23-/m1/s1
InChIKeyBTNHWQFZQYRQAY-CVQJMCFOSA-N
MW474.51 g/mol
LogP1.70
Rot. Bonds17

About 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate

2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate (PubChem CID 101103285) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate
PubChem CID101103285
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1O[C@H](COCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N
InChIInChI=1S/C23H30N4O7/c1-2-20(28)30-16-7-18-21(31-13-4-9-25)23(33-15-6-11-27)22(32-14-5-10-26)19(34-18)17-29-12-3-8-24/h2,18-19,21-23H,1,3-7,12-17H2/t18?,19-,21+,22-,23-/m1/s1
InChIKeyBTNHWQFZQYRQAY-CVQJMCFOSA-N
XLogP1.70
TPSA167.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2-[3-(trifluoromethyl)oxetan-2-yl]ethyl prop-2-enoate
CID 141089810
2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane
CID 170852318
2-(2-prop-2-enoyloxyethoxy)ethyl 2-cyanoacetate
CID 156542048
(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-2-(prop-2-enoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]oxyoxane
CID 10723050
4-(oxetan-2-ylmethoxy)butyl prop-2-enoate
CID 172840371
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile
CID 42630744
2-(4-phenyloxetan-2-yl)ethyl prop-2-enoate
CID 141157512

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate (CID 101103285) is 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCC1O[C@H](COCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N.
What is the InChIKey of 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate?
The InChIKey is BTNHWQFZQYRQAY-CVQJMCFOSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-2-20(28)30-16-7-18-21(31-13-4-9-25)23(33-15-6-11-27)22(32-14-5-10-26)19(34-18)17-29-12-3-8-24/h2,18-19,21-23H,1,3-7,12-17H2/t18?,19-,21+,22-,23-/m1/s1.
What are the key properties of 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate?
2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate has a molecular weight of 474.51 g/mol, XLogP of 1.70, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5R,6R)-3,4,5-tris(2-cyanoethoxy)-6-(2-cyanoethoxymethyl)oxan-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 101103285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).