[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C21H34O6 — CID 143260690

IUPAC[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H34O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-17,22H,5-12H2,1-4H3
InChIKeyHBTSKSSLOZVDMS-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.81
Rot. Bonds7

About [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143260690) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143260690
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H34O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-17,22H,5-12H2,1-4H3
InChIKeyHBTSKSSLOZVDMS-UHFFFAOYSA-N
XLogP2.81
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159029949
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143507692
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[4,4-dimethyl-2-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141442111
[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89347831
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364591
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
[2-hydroxy-3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364606
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 143260690) is [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(COC(=O)C1CCC2(C)OC2C1)COC(O)C1CCC2(C)OC2C1.
What is the InChIKey of [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is HBTSKSSLOZVDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-17,22H,5-12H2,1-4H3.
What are the key properties of [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143260690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).