(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

C15H26O3 — CID 59483044

IUPAC(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@]2(COC(C)C)O[C@@H](C)[C@H]1[C@@H]2OC(C)C
InChIInChI=1S/C15H26O3/c1-9(2)16-8-15-7-11(5)13(12(6)18-15)14(15)17-10(3)4/h9-10,12-14H,5,7-8H2,1-4,6H3/t12-,13-,14-,15+/m0/s1
InChIKeySEGAUAVSQZBUSD-ZQDZILKHSA-N
MW254.37 g/mol
LogP2.94
Rot. Bonds5

About (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane

(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 59483044) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID59483044
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@]2(COC(C)C)O[C@@H](C)[C@H]1[C@@H]2OC(C)C
InChIInChI=1S/C15H26O3/c1-9(2)16-8-15-7-11(5)13(12(6)18-15)14(15)17-10(3)4/h9-10,12-14H,5,7-8H2,1-4,6H3/t12-,13-,14-,15+/m0/s1
InChIKeySEGAUAVSQZBUSD-ZQDZILKHSA-N
XLogP2.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane (CID 59483044) is (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is C=C1C[C@]2(COC(C)C)O[C@@H](C)[C@H]1[C@@H]2OC(C)C.
What is the InChIKey of (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is SEGAUAVSQZBUSD-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)16-8-15-7-11(5)13(12(6)18-15)14(15)17-10(3)4/h9-10,12-14H,5,7-8H2,1-4,6H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane?
(1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 254.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S)-3-methyl-5-methylidene-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59483044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).