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

C18H30O2 — CID 24997205

IUPAC(E)-6-methyl-8-[(1R,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]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
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-RMMJXNQTSA-N
MW278.44 g/mol
LogP4.68
Rot. Bonds6

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

(E)-6-methyl-8-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one (PubChem CID 24997205) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-6-methyl-8-[(1R,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-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
PubChem CID24997205
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-6-methyl-8-[(1R,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]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
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-RMMJXNQTSA-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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Related Compounds

(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 162941184
(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 11015745
7-[(1R,2S,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyloct-6-en-2-one
CID 53860446
6-Methyl-8-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oct-5-en-2-one
CID 74051807
4-(2,2,6-Trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)but-3-enal
CID 88210457
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-enal
CID 141580306
O-[(E)-3-methyl-5-[(1S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enyl]hydroxylamine
CID 142227195
[(E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enyl] acetate
CID 16046626
(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
(1S,2R)-2-[(E)-but-2-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 73945302
2-(3,8-Dimethylnona-3,7-dienyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 162941183
1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane
CID 177414573

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-8-[(1R,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-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one (CID 24997205) is (E)-6-methyl-8-[(1R,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-[(1R,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-[(1R,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]1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (E)-6-methyl-8-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
The InChIKey is YREXDJKVVZTWSU-RMMJXNQTSA-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-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one?
(E)-6-methyl-8-[(1R,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-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one is sourced from PubChem (CID 24997205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).