1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate

C21H34O5 — CID 170274436

IUPAC1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
SMILESC[C@@H]1C[C@H](OC(=O)CCCCCC(=O)O[C@@H]2CC[C@@H]3O[C@@H]3C2)CC[C@@H]1C
InChIInChI=1S/C21H34O5/c1-14-8-9-16(12-15(14)2)24-20(22)6-4-3-5-7-21(23)25-17-10-11-18-19(13-17)26-18/h14-19H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyUGDOPJLHNDZACD-QZIZDEJHSA-N
MW366.50 g/mol
LogP4.17
Rot. Bonds8

About 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate

1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate (PubChem CID 170274436) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate.

Molecular Properties

Compound Name1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
PubChem CID170274436
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
SMILESC[C@@H]1C[C@H](OC(=O)CCCCCC(=O)O[C@@H]2CC[C@@H]3O[C@@H]3C2)CC[C@@H]1C
InChIInChI=1S/C21H34O5/c1-14-8-9-16(12-15(14)2)24-20(22)6-4-3-5-7-21(23)25-17-10-11-18-19(13-17)26-18/h14-19H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyUGDOPJLHNDZACD-QZIZDEJHSA-N
XLogP4.17
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.17
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 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate with MolForge

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Related Compounds

5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
CID 64746901
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
CID 125121560
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
cyclopropyl decanoate
CID 154321154
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
CID 57065727
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate?
The IUPAC name of 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate (CID 170274436) is 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate.
What is the SMILES notation for 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate?
The canonical SMILES for 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate is C[C@@H]1C[C@H](OC(=O)CCCCCC(=O)O[C@@H]2CC[C@@H]3O[C@@H]3C2)CC[C@@H]1C.
What is the InChIKey of 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate?
The InChIKey is UGDOPJLHNDZACD-QZIZDEJHSA-N. The full InChI is InChI=1S/C21H34O5/c1-14-8-9-16(12-15(14)2)24-20(22)6-4-3-5-7-21(23)25-17-10-11-18-19(13-17)26-18/h14-19H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate?
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate has a molecular weight of 366.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate is sourced from PubChem (CID 170274436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).