(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane

C24H34O5 — CID 98114027

IUPAC(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC(CO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21
InChIInChI=1S/C24H34O5/c1(3-26-17-7-11-5-13(17)15-9-19-23(28-19)21(11)15)25-2-4-27-18-8-12-6-14(18)16-10-20-24(29-20)22(12)16/h11-24H,1-10H2/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
InChIKeyZROAIKXZQNYQCC-FRUUKNHASA-N
MW402.53 g/mol
LogP2.66
Rot. Bonds8

About (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane

(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane (PubChem CID 98114027) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane.

Molecular Properties

Compound Name(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
PubChem CID98114027
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC(CO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21
InChIInChI=1S/C24H34O5/c1(3-26-17-7-11-5-13(17)15-9-19-23(28-19)21(11)15)25-2-4-27-18-8-12-6-14(18)16-10-20-24(29-20)22(12)16/h11-24H,1-10H2/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
InChIKeyZROAIKXZQNYQCC-FRUUKNHASA-N
XLogP2.66
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane with MolForge

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Related Compounds

trimethyl-[3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yloxy)propyl]silane
CID 59281019
[dimethyl(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silyl]oxy-dimethyl-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silane
CID 102243381
(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 124924565
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
9-ethenyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 59097462
[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509794
7-oxabicyclo[4.1.0]heptan-3-yl 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl carbonate
CID 154233286
ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate
CID 144751326
[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
CID 98142011
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
CID 5084152
[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
CID 98477912
4-oxatetracyclo[6.3.1.02,7.03,5]dodecan-10-ol
CID 142049798

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The IUPAC name of (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane (CID 98114027) is (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane.
What is the SMILES notation for (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The canonical SMILES for (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane is C(CO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21.
What is the InChIKey of (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The InChIKey is ZROAIKXZQNYQCC-FRUUKNHASA-N. The full InChI is InChI=1S/C24H34O5/c1(3-26-17-7-11-5-13(17)15-9-19-23(28-19)21(11)15)25-2-4-27-18-8-12-6-14(18)16-10-20-24(29-20)22(12)16/h11-24H,1-10H2/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1.
What are the key properties of (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane has a molecular weight of 402.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane is sourced from PubChem (CID 98114027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).