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(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

C14H26O3 — CID 159628837

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)OC[C@@]12CC[C@@H](C(C)O1)[C@@H]2OC(C)C
InChIInChI=1S/C14H26O3/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4/h9-13H,6-8H2,1-5H3/t11?,12-,13-,14+/m0/s1
InChIKeyYGAYJZAHCJLRDX-PBNFFQIGSA-N
MW242.36 g/mol
LogP2.77
Rot. Bonds5

About (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 159628837) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID159628837
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)OC[C@@]12CC[C@@H](C(C)O1)[C@@H]2OC(C)C
InChIInChI=1S/C14H26O3/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4/h9-13H,6-8H2,1-5H3/t11?,12-,13-,14+/m0/s1
InChIKeyYGAYJZAHCJLRDX-PBNFFQIGSA-N
XLogP2.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (CID 159628837) is (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is CC(C)OC[C@@]12CC[C@@H](C(C)O1)[C@@H]2OC(C)C.
What is the InChIKey of (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is YGAYJZAHCJLRDX-PBNFFQIGSA-N. The full InChI is InChI=1S/C14H26O3/c1-9(2)15-8-14-7-6-12(11(5)17-14)13(14)16-10(3)4/h9-13H,6-8H2,1-5H3/t11?,12-,13-,14+/m0/s1.
What are the key properties of (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 242.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 159628837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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