(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane

C42H82O12 — CID 158535932

IUPAC(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane
SMILESCC(C)OC[C@]12O[C@@H](C)C(O[C@H]1C)[C@@H]2OC(C)C.CC(C)O[C@H]1C[C@H](C)O[C@@H]1[C@@H](C)OC(C)C.COCCO[C@@H]1[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1C
InChIInChI=1S/C15H30O5.C14H26O4.C13H26O3/c1-10(2)18-9-13-15(19-11(3)4)14(12(5)20-13)17-8-7-16-6;1-8(2)15-7-14-11(6)17-12(10(5)18-14)13(14)16-9(3)4;1-8(2)14-11(6)13-12(15-9(3)4)7-10(5)16-13/h10-15H,7-9H2,1-6H3;8-13H,7H2,1-6H3;8-13H,7H2,1-6H3/t12-,13+,14-,15+;10-,11-,12?,13-,14-;10-,11+,12-,13+/m000/s1
InChIKeyHNYFGDOOAZKOES-ADTVDMQGSA-N
MW779.11 g/mol
LogP6.94
Rot. Bonds19

About (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane

(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane (PubChem CID 158535932) has the molecular formula C42H82O12 and a molecular weight of 779.11 g/mol. Its IUPAC name is (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane.

Molecular Properties

Compound Name(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane
PubChem CID158535932
Molecular FormulaC42H82O12
Molecular Weight779.11 g/mol
Exact Mass778.58
IUPAC Name(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane
SMILESCC(C)OC[C@]12O[C@@H](C)C(O[C@H]1C)[C@@H]2OC(C)C.CC(C)O[C@H]1C[C@H](C)O[C@@H]1[C@@H](C)OC(C)C.COCCO[C@@H]1[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1C
InChIInChI=1S/C15H30O5.C14H26O4.C13H26O3/c1-10(2)18-9-13-15(19-11(3)4)14(12(5)20-13)17-8-7-16-6;1-8(2)15-7-14-11(6)17-12(10(5)18-14)13(14)16-9(3)4;1-8(2)14-11(6)13-12(15-9(3)4)7-10(5)16-13/h10-15H,7-9H2,1-6H3;8-13H,7H2,1-6H3;8-13H,7H2,1-6H3/t12-,13+,14-,15+;10-,11-,12?,13-,14-;10-,11+,12-,13+/m000/s1
InChIKeyHNYFGDOOAZKOES-ADTVDMQGSA-N
XLogP6.94
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane?
The IUPAC name of (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane (CID 158535932) is (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane.
What is the SMILES notation for (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane?
The canonical SMILES for (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane is CC(C)OC[C@]12O[C@@H](C)C(O[C@H]1C)[C@@H]2OC(C)C.CC(C)O[C@H]1C[C@H](C)O[C@@H]1[C@@H](C)OC(C)C.COCCO[C@@H]1[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1C.
What is the InChIKey of (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane?
The InChIKey is HNYFGDOOAZKOES-ADTVDMQGSA-N. The full InChI is InChI=1S/C15H30O5.C14H26O4.C13H26O3/c1-10(2)18-9-13-15(19-11(3)4)14(12(5)20-13)17-8-7-16-6;1-8(2)15-7-14-11(6)17-12(10(5)18-14)13(14)16-9(3)4;1-8(2)14-11(6)13-12(15-9(3)4)7-10(5)16-13/h10-15H,7-9H2,1-6H3;8-13H,7H2,1-6H3;8-13H,7H2,1-6H3/t12-,13+,14-,15+;10-,11-,12?,13-,14-;10-,11+,12-,13+/m000/s1.
What are the key properties of (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane?
(1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane has a molecular weight of 779.11 g/mol, XLogP of 6.94, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7S)-3,6-dimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(2S,3S,4R,5R)-3-(2-methoxyethoxy)-2-methyl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane;(2R,3S,5S)-5-methyl-3-propan-2-yloxy-2-[(1R)-1-propan-2-yloxyethyl]oxolane is sourced from PubChem (CID 158535932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).