2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H32O3 — CID 70477883

IUPAC2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC1CCO[C@H](COC2CC3(C(C)C)CCC2(C)O3)C1C
InChIInChI=1S/C18H32O3/c1-12(2)18-8-7-17(5,21-18)16(10-18)20-11-15-14(4)13(3)6-9-19-15/h12-16H,6-11H2,1-5H3/t13?,14?,15-,16?,17?,18?/m1/s1
InChIKeyKCWAXPDAVBCAMJ-NGBNYADNSA-N
MW296.45 g/mol
LogP3.80
Rot. Bonds4

About 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70477883) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID70477883
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC1CCO[C@H](COC2CC3(C(C)C)CCC2(C)O3)C1C
InChIInChI=1S/C18H32O3/c1-12(2)18-8-7-17(5,21-18)16(10-18)20-11-15-14(4)13(3)6-9-19-15/h12-16H,6-11H2,1-5H3/t13?,14?,15-,16?,17?,18?/m1/s1
InChIKeyKCWAXPDAVBCAMJ-NGBNYADNSA-N
XLogP3.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 70477883) is 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC1CCO[C@H](COC2CC3(C(C)C)CCC2(C)O3)C1C.
What is the InChIKey of 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is KCWAXPDAVBCAMJ-NGBNYADNSA-N. The full InChI is InChI=1S/C18H32O3/c1-12(2)18-8-7-17(5,21-18)16(10-18)20-11-15-14(4)13(3)6-9-19-15/h12-16H,6-11H2,1-5H3/t13?,14?,15-,16?,17?,18?/m1/s1.
What are the key properties of 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 296.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3,4-dimethyloxan-2-yl]methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70477883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).