(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one

C18H30O2 — CID 23426352

IUPAC(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CC[C@@H]1C2(C)CC[C@H](O2)C1(C)C
InChIInChI=1S/C18H30O2/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16-11-12-18(15,5)20-16/h7,15-16H,6,8-12H2,1-5H3/b13-7+/t15-,16-,18?/m0/s1
InChIKeyYREXDJKVVZTWSU-KKSRUPRJSA-N
MW278.44 g/mol
LogP4.68
Rot. Bonds6

About (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one

(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one (PubChem CID 23426352) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one.

Molecular Properties

Compound Name(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
PubChem CID23426352
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CC[C@@H]1C2(C)CC[C@H](O2)C1(C)C
InChIInChI=1S/C18H30O2/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16-11-12-18(15,5)20-16/h7,15-16H,6,8-12H2,1-5H3/b13-7+/t15-,16-,18?/m0/s1
InChIKeyYREXDJKVVZTWSU-KKSRUPRJSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
The IUPAC name of (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one (CID 23426352) is (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one.
What is the SMILES notation for (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
The canonical SMILES for (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one is CC(=O)CC/C=C(\C)CC[C@@H]1C2(C)CC[C@H](O2)C1(C)C.
What is the InChIKey of (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
The InChIKey is YREXDJKVVZTWSU-KKSRUPRJSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16-11-12-18(15,5)20-16/h7,15-16H,6,8-12H2,1-5H3/b13-7+/t15-,16-,18?/m0/s1.
What are the key properties of (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
(E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-8-[(2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one is sourced from PubChem (CID 23426352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).