(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane

C15H26O — CID 59483024

IUPAC(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane
SMILESCC[C@]12O[C@@H](C)C(C(=C(C)C)C1(C)C)[C@@H]2C
InChIInChI=1S/C15H26O/c1-8-15-10(4)12(11(5)16-15)13(9(2)3)14(15,6)7/h10-12H,8H2,1-7H3/t10-,11-,12?,15+/m0/s1
InChIKeyZJZDLPBXMUMGBB-SBXIWPSPSA-N
MW222.37 g/mol
LogP4.18
Rot. Bonds1

About (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane

(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane (PubChem CID 59483024) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane
PubChem CID59483024
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane
SMILESCC[C@]12O[C@@H](C)C(C(=C(C)C)C1(C)C)[C@@H]2C
InChIInChI=1S/C15H26O/c1-8-15-10(4)12(11(5)16-15)13(9(2)3)14(15,6)7/h10-12H,8H2,1-7H3/t10-,11-,12?,15+/m0/s1
InChIKeyZJZDLPBXMUMGBB-SBXIWPSPSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane (CID 59483024) is (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane is CC[C@]12O[C@@H](C)C(C(=C(C)C)C1(C)C)[C@@H]2C.
What is the InChIKey of (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane?
The InChIKey is ZJZDLPBXMUMGBB-SBXIWPSPSA-N. The full InChI is InChI=1S/C15H26O/c1-8-15-10(4)12(11(5)16-15)13(9(2)3)14(15,6)7/h10-12H,8H2,1-7H3/t10-,11-,12?,15+/m0/s1.
What are the key properties of (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane?
(1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane has a molecular weight of 222.37 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S)-1-ethyl-3,6,6,7-tetramethyl-5-propan-2-ylidene-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59483024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).